Search

The diffusion of moisture in the meta-aramid fiber (PMIA) oil-paper insulation system and the thermal decomposition of PMIA insulation paper in different moisture contents were studied via molecular dynamics simulations. The results showed that the PMIA insulation paper had a stronger ability to absorb water molecules than the insulating oil; therefore, water molecules in the insulating oil diffuse to the insulation paper, which further affects the thermal decomposition of the PMIA insulation paper. The activation energy of the water-bearing composite model was 129.96 kJ/mol, which was 5.5% lower than that of the pure PMIA (137.61 kJ/mol). It indicated that moisture could promote PMIA decomposition. The micromechanism of the enhanced thermal decomposition of PMIA with moisture contents could be described as follows: The O–H bond of the water can easily break to generate H atoms and hydroxyl radicals (•OH). The strong activity of H atoms allows it to easily combine with the ammonia base at the end of PMIA to generate NH3. Additionally, the free •OH radical can easily combine with the amido and carbonyl bonds at two ends of PMIA, undergo an oxidation reaction, and generate an oxhydryl. Therefore, it can reduce the chemical stability of the PMIA chain and further drive thermal decomposition. Statistical data on fragments generated by the thermal decomposition of the water-bearing PMIA composite system show that the main products include H2, C/H/O-containing molecules, hydrocarbon molecules, N-bearing molecules, and free radicals.

In this work, in-plane thermal conductivity measurement was carried out on graphene-based papers. Graphene-based papers were fabricated using various processing techniques such as chemical vapor deposition (CVD), hot pressing of graphene slurry, and evaporation induced self-assembly. The prepared materials were characterized using scanning electron microscopy, Raman spectroscopy, and X-ray diffraction. In-plane thermal conductivity measurement was performed via a steady state thin film thermal conductivity apparatus. The in-plane thermal conductivity measurements show that the CVD based sample has the highest thermal conductivity. COMSOL Multiphysics was used to simulate the in-plane thermal conductivity of graphene-based papers.

Holes and defects can greatly reduce the mechanical properties of multilayer graphene sheets under different loading conditions due to the stress concentration near the hole edge in each in-plane sheet and the lack of interlayer carbon–carbon bonds between the layers. Here, we report a novel design of multilayer open-hole graphene papers (MLGPs) formed through interlayer covalent bonding at the hole edges of multilayer open-hole graphene sheets (MLGSs) under high temperature using molecular dynamics (MD) simulations. Our MD results show that the hybrid sp2–sp3 interlayer bonds of MLGPs can significantly improve their both tensile strength and interlayer shear strength. The tensile strength and interlayer shear strength of MLGPs increase by around 20% and 3 times by comparison with those of MLGSs with the same number of layers, respectively, which mainly depends on the uniformity of their interlayer bond distribution. This study can provide an effective way to improve the mechanical performances of multilayer graphene sheets with flaws and also offer corresponding guidance for the design of MLGS-based nanocomposites.

Sustainable and microbiologically secure foodstuff production lines are of increasing scientific interest and are in the focus of recent research programs. Additionally, they are of great importance for the production industry due to the prevention of food-borne illnesses caused by pathogens such as Salmonella sp., Listeria monocytogenes, or Escherichia coli. These pathogens are responsible for production losses, loss of customer acceptance, and severe food-borne illnesses. A pathogenic threat is frequently combated with sanitizing steps of the production lines. For conveyor band cleaning, this study compares the cleaning abilities of nitric acid (HNO3) and plasma treated water (PTW), which have been sprayed via a commercially available nozzle on two different polymeric surfaces (polysiloxane and polyurethane). Additionally, the cleaning agents HNO3 and PTW have been characterized through their pH and their conductivity. These findings have been underpinned by experiments that focus on a possible influence of nozzle abrasion, such as brass and stainless-steel nanoparticles, on the antimicrobial potential of PTW and HNO3. Adversely acting effects like an enhanced abrasion of conveyer band materials due to PTW or HNO3 treatment have been checked by using light microscopic micrographs and topographic scans in high-resolution mode. Based on the presented results of the experiments, the suitability of an in-place sanitation step in foodstuff production lines has been demonstrated on a laboratory scale.

Graphene nanosheets have recently received a revival of interest as a new class of ultrathin, high-flux, and energy-efficient sieving membranes because of their unique two-dimensional and atomically thin structure, good flexibility, and outstanding mechanical properties. However, for practical applications of graphene for advanced water purification and desalination technologies, the creation of well controlled, high-density, and subnanometer diameter pores becomes a key factor. Here, we conduct reactive force-field molecular dynamics simulations to study the effect of external strain on nanopore creation in the suspended graphene by bombardment with Si clusters. Depending on the size and energy of the clusters, different kinds of topography were observed in the graphene sheet. In all the considered conditions, tensile strain results in the creation of nanopores with regular shape and smooth edges. On the contrary, compressive strain increases the elastic response of graphene to irradiation that leads to the formation of net-like defective structures with predominantly carbon atom chains. Our findings show the possibility of creating controlled nanopores in strained graphene by bombardment with Si clusters. Published by AIP Publishing.

peer-reviewed Direct coating methods using metal particles from aqueous solutions or solvent-based inks become central in the roll-to-roll fabrication processes as these methods can lead to continuous or pre-defined conductive layers on a large variety of substrates. For good electrical conductivity, the metal particles have to be brought into contact, and traditionally, additional sintering treatments are required. Such treatments can degrade the sensitive substrates as paper or polymer films. In this study, the possibility of obtaining conductive layers at room temperature is investigated for direct coating methods with an emphasis on drop-casting and inkjet printing. Thus, it is shown that electrical conductive layers can be achieved if the metal particles can compact during the drop-substrate impact interaction. It is theoretically shown that the compaction process is directly related to the particle and ink drop size, the initial fractional particle loading of the ink, solvent viscosity, and drop velocity. The theoretical predictions on compaction are experimentally validated, and the particle compaction's influence on changes in the electrical conductivity of the resulting layers is demonstrated. (C) 2016 AIP Publishing LLC. PUBLISHED peer-reviewed

The passivation of In0.53Ga0.47As surfaces is highly desired for transistor performance. In this study, the feasibility of a crystalline oxide passivation on In0.53Ga0.47As (100) is demonstrated experimentally. The (3 × 1) and (3 × 2) crystalline oxide reconstructions are formed on the de-capped In0.53Ga0.47As (100) surfaces through the control of the surface oxidation states. By monitoring the evolution of chemical states and associated structures of the In0.53Ga0.47As (100) surfaces upon O2 and subsequent atomic hydrogen exposure, we find that the control of the Ga oxide states is critical to the formation of the crystalline oxide reconstructions. The stability of the crystalline oxide layers upon the atomic layer deposition of HfO2 is investigated as well. Furthermore, the capacitance voltage behavior of metal oxide semiconductor capacitors with an HfO2 dielectric layer reveals that the crystalline oxide reconstructions result in a decrease in the density of interface traps (Dit) from ∼1 × 1013 cm−2 eV...

Boron-doped graphene (B-doped graphene) films with large area, high quality, and good uniformity are successfully prepared by chemical vapor deposition using ethylboronic acid (C2H7BO2) as the sole precursor. The pre-treatment of the copper foil and post-annealing are introduced to the growth process and proved to be greatly influential to the quality of B-doped graphene. The films prepared are mainly monolayer with the transmittance of about 97.1%, the B/C ratio of about 2.3%, the sheet resistance of 1.5–3 kΩ/◻, and the carrier density of 1.13 × 1013 cm−2 at room temperature.

Graphene has been successfully grown on commercial copper foil at low temperature of 500 °C by pulsed laser deposition (PLD). X-ray diffraction patterns showed that films have been grown in the presence of Cu(111) and Cu(200) facets. Raman spectroscopy was utilized to study the effects of temperature, surface structure, and cooling rate on the graphene growth. Raman spectra indicate that the synthesis of graphene layers rely on the surface quality of the Cu substrate together with the proper cooling profile coupled with graphene growth temperature. PLD-grown graphene film on Cu has been verified by transmission electron microscopy. Surface mediated growth of graphene on Cu foil substrate revealed to have a favorable catalytic effect. High growth rate of graphene and less defects can be derived using fast cooling rate.

We synthesized SiSn/(reduced graphene oxide (rGO)) nanocomposite powder for a Li-ion battery material and characterized the structure by transmission electron microscopy (TEM) and analytical scanning transmission electron microscopy (STEM). Graphene oxide was prepared by Hummers method. The graphene oxide powder processed by heat treatment was added together with Si powder into a solution of SnCl2 ⋅ 2(H2O) dissolved in N2 bubbled ethylene glycol, and the solution was reacted with NaBH4. The product had a nominal atomic ratio of Si: Sn: C = 14: 3.5: 100. High-resolution TEM/STEM analysis revealed that the powder consisted of crystalline particles of Sn, Si, and SiO as well as thin reduced graphene oxide (rGO) lamellae of amorphous-like graphite with distorted lattices that were often found in areas as local as a few nm2. The aggregated Si and SiO particles grew up to several hundred nm across. Sn particles grew as large as a few tens of nm while those as small as a few nm were scattered on the (0001) rGO s...

Graphene oxide and reduced graphene oxide thin films are very promising materials because they can be used in optoelectronic devices and in a growing range of applications such as touch screens and flexible displays. In this work, graphene oxide (GO) and thermally reduced graphene oxide (rGO) thin films, deposited on Ti/glass substrates, have been obtained by electrophoretic deposition. The morphological and the structural properties of the samples have been investigated by micro-Raman technique, X-ray reflectometry, and SEM analysis. In order to study the optical and electrical properties, variable angle spectroscopic ellipsometry and impedance analysis have been performed. The thermal annealing changes strongly the structural, electrical, and optical properties, because during the thermal processes some amount of sp3 bonds originally present in GO were removed. In particular, the annealing enhances the Ohmic behavior of the rGO film increasing its conductivity and the estimated optical density. Moreover...

We report a development of graphene tunnel junctions made by chemical vapor deposition grown graphene and sputtered aluminum insulating by an in-situ grown aluminum oxide. The thin oxide layer formed in between the metal layer and the two-dimensional material is a crucial part of a tunnel junction. We characterized surface morphology of oxide layers and studied tunneling spectra of lead and silver tunnel junctions to estimate the quality of the aluminum oxide. The Brinkman-Rowell-Dynes model was applied to fit the conductance-voltage plots to calculate the thickness of oxide layers. Junctions with graphene both on bottom and on top were fabricated and their tunneling properties were characterized after exposure to air for weeks to test time stability. Furthermore, the resistances of graphene tunnel junctions with aluminum oxide formed naturally and in an oxygen atmosphere were studied. Our results demonstrate that in-situ aluminum oxide is an effective barrier for graphene tunnel junctions. The methods of...

Intelligent engineering of graphene-based electronic devices on SiC(0001) requires a better understanding of processes used to deposit gate-dielectric materials on graphene. Recently, Al2O3 dielectrics have been shown to form conformal, pinhole-free thin films by functionalizing the top surface of the graphene with fluorine prior to atomic layer deposition (ALD) of the Al2O3 using a trimethylaluminum (TMA) precursor. In this work, the functionalization and ALD-precursor adsorption processes have been studied with angle-resolved photoelectron spectroscopy, low energy electron diffraction, and X-ray photoelectron spectroscopy. It has been found that the functionalization process has a negligible effect on the electronic structure of the graphene, and that it results in a twofold increase in the adsorption of the ALD-precursor. In situ TMA-dosing and XPS studies were also performed on three different Si(100) substrates that were terminated with H, OH, or dangling Si-bonds. This dosing experiment revealed that OH is required for TMA adsorption. Based on those data along with supportive in situ measurements that showed F-functionalization increases the amount of oxygen (in the form of adsorbed H2O) on the surface of the graphene, a model for TMA-adsorption on graphene is proposed that is based on a reaction of a TMA molecule with OH.

Understanding and controlling growth of graphene on the carbon face (C-face) of SiC presents a significant challenge. In this work, we study the structural, vibrational, and dielectric function properties of graphene grown on the C-face of 4H-SiC by high-temperature sublimation in an argon atmosphere. The effect of growth temperature on the graphene number of layers and crystallite size is investigated and discussed in relation to graphene coverage and thickness homogeneity. An amorphous carbon layer at the interface between SiC and the graphene is identified, and its evolution with growth temperature is established. Atomic force microscopy, micro-Raman scattering spectroscopy, spectroscopic ellipsometry, and high-resolution cross-sectional transmission electron microscopy are combined to determine and correlate thickness, stacking order, dielectric function, and interface properties of graphene. The role of surface defects and growth temperature on the graphene growth mechanism and stacking is discussed, and a conclusion about the critical factors to achieve decoupled graphene layers is drawn.

Harnessing detachment of an aqueous droplet via electrowetting on a flat surface has been of considerable interest for potential practical applications, ranging from self-cleaning to novel optical and digital microfluidic devices, due to the wettability of the droplet on a solid substrate enhanced by applying an electric voltage between the droplet and the insulated substrate. However, a quantitative understanding of the detachment process and an accurate prediction on the thresholds of applied voltage for droplet detachment on curved surfaces are still lacking. In this paper, based on energy conservation, we derive a critical condition theoretically for electrowetting-induced droplet detachment from a hydrophobic curved surface. Furthermore, phase diagrams are constructed in terms of droplet volume, viscosity, the Ohnesorge number, friction coefficient at contact line, surface curvature, surface wettability, and electrowetting number. The deduced critical condition offers a general and quantitative prediction on when the detachment occurs, a criterion enabling us to gain more insights into how to accurately manipulate the electrowetting-induced detachment of an aqueous droplet on a curved surface. The results obtained in this paper also imply that the detachable regimes of the phase diagrams can be enlarged through increasing droplet volume and surface curvature and reducing liquid viscosity, friction coefficient, the Ohnesorge number, and wettability of substrates.

Using the transfer matrix method, the absorption, reflection, and nonreciprocity of the cylindrical photonic crystals (CPCs) consisting of graphene and two layers of ordinary medium cascaded by a periodic sequence and a Rudin–Shapiro quasiperiodic sequence are investigated under a large incidence angle of electromagnetic wave. By comparing the cascade of two periodic structures and the case of a single periodic structure, it is concluded that the structure proposed in this paper has better nonreciprocal phenomena and wider relative absorption bandwidth at a large incidence angle, reaching 162.2%, which is also much higher than the general planar photonic crystals. The absorption performance of this structure in TE and TM modes is compared at different angles and it is found that TM mode has a wider absorption bandwidth and has an ideal bandwidth in a large range of incident angle from 20° to 80°. Meanwhile, the optimum parameters of chemical potential and medium thickness are discussed, which can meet the requirements of large absorption bandwidth and significant nonreciprocity at a large incident angle. The CPCs embedded in graphene adopted in this paper are structures that have never been studied before. The electrical conductivity of graphene can be adjusted by the chemical potential, which can more conveniently realize many optical phenomena and provide reference and application values for optical sensing, optical filtering, and optical detection.

The recently discovered large flexoelectricity in relaxor ferroelectrics has rekindled considerable research interest. In this paper, several Sm-doped Pb(Mg2/3Nb1/3)O3–xPbTiO3 (PMN–xPT) ferroelectric ceramics were prepared and the relationship between flexoelectricity and PT content was systematically investigated. The largest flexoelectric response (∼550 μC/m) was observed in the Sm-doped PMN–32PT ceramic, which should be accounted for in the reorientation of the polar nanoregions. At room temperature, the flexoelectric response of Sm-doped PMN–32PT ceramic is an order of magnitude higher than that of the parent PMN–PT ceramics and even 50% higher than that of Bi–PMN–32PT ceramic (∼300 μC/m). Such a big increment is directly related to the greater local structural heterogeneity caused by Sm3+ ions into PMN–PT. Therefore, the result presented in this paper verifies that introducing local structural heterogeneity is a feasible approach to achieve ultrahigh flexoelectricity.

In this paper, we aim to explain a fundamental uncertainty of the contact angle of the drops catalyzing vapor–liquid–solid growth of semiconductor nanowires (NWs). We developed the concepts about the crystallization processes occurring near the triple-phase boundary as well as the conditions of equilibrium wetting of NW top surface singular with a catalyst liquid drop characterized by the NW contact angle. We demonstrated that due to either dissolution of the crystallizable substance or its precipitation from the liquid catalyst drop on the NW tip, the wetting perimeter of the drop is not fixed and the drop can take an equilibrium shape with the NW contact angle, which does not satisfy Young's equation. The NW contact angle corresponds to the indifferent equilibrium of the catalyst droplet because of the wetting hysteresis. We proposed that the fundamental uncertainty of the NW contact angle of the catalyst drop saturated with a crystallizable substance at the NW tip is a result of the interaction of two opposing competing processes: the spheroidization of the catalytic liquid during the gravity neutralization and the wetting. We concluded that the steady-state NW contact angle of the drop depends on the free surface energies of the solid/liquid and liquid/vapor phase boundaries but does not depend on the free surface energy of the vertical sidewalls of the NWs. In this paper, we also proposed a new method to find the free surface energies of phase boundaries by the shape of the catalyst droplet on the NW tip as well as on the substrate. The paper also presents the results of obtaining the interphase free energy of the boundaries in Si-Au, Si-Cu, Ge-Au, GaAs-Au, InAs-Au, SiC-Fe, InP-Au, and so on systems.

This Perspective reviews the fundamental physics of space–charge interactions that are important in various media: vacuum gap, air gap, liquids, and solids including quantum materials. It outlines the critical and recent developments since a previous review paper on diode physics [Zhang et al. Appl. Phys. Rev. 4, 011304 (2017)] with particular emphasis on various theoretical aspects of the space–charge limited current (SCLC) model: physics at the nano-scale, time-dependent, and transient behaviors; higher-dimensional models; and transitions between electron emission mechanisms and material properties. While many studies focus on steady-state SCLC, the increasing importance of fast-rise time electric pulses, high frequency microwave and terahertz sources, and ultrafast lasers has motivated theoretical investigations in time-dependent SCLC. We particularly focus on recent studies in discrete particle effects, temporal phenomena, time-dependent photoemission to SCLC, and AC beam loading. Due to the reduction in the physical size and complicated geometries, we report recent studies in multi-dimensional SCLC, including finite particle effects, protrusive SCLC, novel techniques for exotic geometries, and fractional models. Due to the importance of using SCLC models in determining the mobility of organic materials, this paper shows the transition of the SCLC model between classical bulk solids and recent two-dimensional (2D) Dirac materials. Next, we describe some selected applications of SCLC in nanodiodes, including nanoscale vacuum-channel transistors, microplasma transistors, thermionic energy converters, and multipactor. Finally, we conclude by highlighting future directions in theoretical modeling and applications of SCLC., Peer-reviewed (ritrýnd grein)

Open framework Si24 is a cage-like silicon allotrope with a highly anisotropic character and predicted to possess fascinating optoelectronic and thermoelectric performance. In this paper, we systematically investigated the thermoelectric conversion performance of Si24 nanowires (Si24NWs) through using nonequilibrium Green's function method as implemented in the density functional based tight-binding framework. The calculations reveal that Si24NWs possess superb electronic transport properties, e.g., the Seebeck coefficient could approach 2.67 mV/k at room temperature (several times greater than that of diamond silicon nanowires). Meanwhile, evident anisotropic thermal transport is also observed in Si24NWs, where the room temperature phonon thermal conductance of Si24NW-[100]/[010]/[001] is 1.36/0.27/0.38 nW/k, respectively. Through analyzing the phonon spectra of Si24NWs, we explain the origin of such an anisotropic thermal transport property. By combining the electron and phonon transport properties, the thermoelectric properties of Si24NWs are predicted and the ZT value of Si24NW-[100]/[010]/[001] could, respectively, approach 0.18/1.28/0.85 at room temperature. In order to achieve better thermoelectric performance, the Si/Ge core–shell structures are constructed (based on Si24NW-[010]). The results show that the core–shell structure is indeed a viable and efficient way to improve the thermoelectric conversion efficiency (the figure of merit could be boosted to 2.2 at room temperature). The findings presented in this paper shed light on the thermoelectric performance of Si24NWs and could provide a helpful guideline for designing and fabricating excellent thermoelectric devices based on Si24NWs.

In this paper, circularly polarized metasurface radiators (meta-radiator) are elaborately designed with low-profile, small footprint, and highly efficient specifications. The proposed array consists of single-feed dense radiating meta-atoms that overall occupies a small area of 1.57 λ 0 × 1.57 λ 0 at f = 5.8 GHz. The inter-element coupling is involved by analyzing the contributing meta-atoms with Floquet boundary conditions. For demonstration purposes, an 8 × 8 sample of meta-radiators excited by an isolated network beneath the ground plane is fabricated. Both numerical and experimental results demonstrate that the meta-radiator exposes a pure left-hand circularly polarized radiation with a peak broadside directivity, a realized gain, and an axial ratio of 14.9 dBi, 14.2 dB, and 1.28 dB, respectively. Numerical simulations indicate that the aperture, radiation, and total efficiencies are as high as 99%, 97.5%, and 84.3%, respectively. In comparison with the conventional array antennas with similar performances, the proposed meta-radiator provides a higher aperture efficiency, in a simpler manner to achieve circular polarization, and more compact size as discussed throughout the paper. This new class of radiating architectures may find great potential applications in target detection systems and wireless communications.

Due to the exciting physical mechano-bactericidal approach developed in recent years using nanopatterned surfaces with its potential applications in biomedical engineering, now it becomes crucially important to fabricate optimal surface structures so as to achieve the best bactericidal ability. In this paper, the bactericidal efficacy of the cylindrical nanopillar-patterned surface and the sinusoidal nanopillar-patterned surface is presented via minimizing total free energy for a bacterial cell adhered on these two kinds of surfaces. Our theoretical analyses show that the adhesion depth at equilibrium along the nanopillar shafts and the corresponding stretching degree is related to the the nanopillar density and nanopillar radius. The bactericidal efficacy on the nanopillar-patterned surface is determined by the combination of nanopillar density and naopillar radius, which is also supported by the phase diagrams obtained, showing that at large internanopillar spacing and nanopillar radius, the sinusoidal nanopillar-patterned surface is more advantageous in bactericidal efficacy, while in small interspacing and nanopillar radius, the cylindrical nanopillar-patterned surface structure is more powerful. The conclusions obtained in this paper unveil how the mechano-bactericidal effect is achieved by tuning the topography of the nanopatterned surface, a technique helpful to the optimal design and fabrication of bio-mimicking nanotextured surfaces.

A detailed experimental study of high power impulse magnetron sputtering discharges is performed using time-resolved ground state density mapping of the sputtered neutrals and ions. This Paper deals with the effects related to the plasma-on phase and can be considered as an extension of Paper I being published simultaneously. The influence of plasma pulse duration, pulse energy, gas pressure as well as molecular oxygen admixture on the spatial and temporal particle density evolution is examined. Special attention is given to the temporal evolution of the ionization fraction distribution of the sputtered atoms. In addition, the 2D vector maps reflecting particle propagation, sputtering, and ionization in the discharge volume are also presented and discussed, similarly to the first part of this study [J. Appl. Phys. 128, 043303 (2020)].

We have been observing the kinetic buildup of electrical conduction current upon x-ray irradiation in ZnSe single crystals. The objective is to understand the behavior of ZnSe crystals under x-ray irradiation, toward their potential use in x-ray detectors that do not require cooling and can operate above room temperature. The paper focuses on the factors that affect the behavior of traps at room temperature. A model is developed to understand the origin of the behavior of the conduction current under x-ray irradiation, taking into account the contributions from three types of traps for electrons (shallow, phosphorescent, and deep) and two luminescence centers (luminescence bands of 630 and 970 nm). Principally, the model is applied to the fitting of the experimental curves. Consequently, the work puts in evidence the role of electron accumulation on traps on the x-ray conduction current buildup on ZnSe crystals. We have obtained experimental dependencies of x-ray conduction current buildup current at 85 K, which indicates the presence of delay in comparison with x-ray luminescence buildup. This paper will demonstrate the effectiveness of our theoretical method in the framework of the multi-center model for wide-gap semiconductors.

This paper evaluates the fracture toughness of sodium aluminosilicate hydrate (N-A-S-H) gel formed through alkaline activation of fly ash via molecular dynamics (MD) simulations. The short- and medium-range order of the constructed N-A-S-H structures shows good correlation with the experimental observations, signifying the viability of the N-A-S-H structures. The simulated fracture toughness values of N-A-S-H (0.4–0.45 MPa m0.5) appear to be of the same order as the available experimental values for fly ash-based geopolymer mortars and concretes. These results suggest the efficacy of the MD simulation toward obtaining a realistic fracture toughness of N-A-S-H, which is otherwise very challenging to obtain experimentally, and no direct experimental fracture toughness values are yet available. To further assess the fracture behavior of N-A-S-H, the number of chemical bonds formed/broken during elongation and their relative sensitivity to crack growth are evaluated. Overall, the fracture toughness of N-A-S-H presented in this paper paves the way for a multiscale simulation-based design of tougher geopolymers.

Temperature is one of the most important parameters for characterizing the thermodynamic state of matter in extreme conditions. However, there is as of yet no universal and accurate way to measure the temperature associated with a shock wave propagating in an opaque material, let alone an inversion method for determining how this temperature evolves. Based on the current strong generalization and learning abilities of artificial neural networks, this paper proposes using an artificial neural network to determine (i) how the shock-wave temperature in a material evolves and (ii) the surface temperature of the interface between the material and vacuum when a shock wave propagates through the material. Data generated using a one-dimensional numerical hydrodynamic simulation are used to train the artificial neural network by applying backpropagation and optimization to many datasets. Once the artificial neural network is trained sufficiently, it becomes an excellent approximator that can estimate the shock-wave temperature from a given streaked-optical-pyrometer image and other known information from the experiment. The paper ends with various possible extensions to the present research.

Internal electric fields can have a significant effect on the behavior of charged defects, dopants, and impurities in operating electronic devices that can adversely impact on their long-term performance and reliability. In this paper, we investigate the redistribution of charged centers in single crystal m-plane ZnO under the action of a DC electric field at 873 K using in-plane and in-depth spatially resolved cathodoluminescence (CL) spectroscopy. The CL intensities of the ultra-violet near band edge (NBE) emission at 3.28 eV and green luminescence (GL) at 2.39 eV were observed to both uniformly increase on the anode side of the electrode gap. Conversely, toward the cathode, the NBE and GL steadily decrease and increase, respectively. The GL quenched after hydrogen donor doping, confirming that the emission is related to acceptor-like centers. Based on the electro-migration and hydrogen doping results, the GL is attributed to radiative recombination involving Z n i and V Zn pairs. The intensity of an orange luminescence centered at 2.01 eV was unaffected by the electric field and is assigned to substitutional Li acceptors.Internal electric fields can have a significant effect on the behavior of charged defects, dopants, and impurities in operating electronic devices that can adversely impact on their long-term performance and reliability. In this paper, we investigate the redistribution of charged centers in single crystal m-plane ZnO under the action of a DC electric field at 873 K using in-plane and in-depth spatially resolved cathodoluminescence (CL) spectroscopy. The CL intensities of the ultra-violet near band edge (NBE) emission at 3.28 eV and green luminescence (GL) at 2.39 eV were observed to both uniformly increase on the anode side of the electrode gap. Conversely, toward the cathode, the NBE and GL steadily decrease and increase, respectively. The GL quenched after hydrogen donor doping, confirming that the emission is related to acceptor-like centers. Based on the electro-migration and hydrogen doping results, the GL is attributed to radiative recombination involving Z n i and V Zn pairs. The intens...

In this letter, we propose a theoretical description of double nonuniform cross-section (DNUCS) channels, which can achieve the designed absorption coefficient with a shorter channel overall. Introducing channels with a nonuniform cross section changes the period of the surface acoustic impedance, which has a significant impact on the dominant operating frequencies. In this paper, we give the relation between the absorption peak position and the geometric parameters, which can be used to design DNUCS channels with a specific operating frequency. Furthermore, multiple nonuniform cross-section channels can be studied in the same way. Based on the above theory, we reduce the operating absorption frequency range of a new type of Fabry–Perot absorbers to a lower regime in a constant volume. Our theoretical framework may be important in designing absorption metasurfaces and for further research.In this letter, we propose a theoretical description of double nonuniform cross-section (DNUCS) channels, which can achieve the designed absorption coefficient with a shorter channel overall. Introducing channels with a nonuniform cross section changes the period of the surface acoustic impedance, which has a significant impact on the dominant operating frequencies. In this paper, we give the relation between the absorption peak position and the geometric parameters, which can be used to design DNUCS channels with a specific operating frequency. Furthermore, multiple nonuniform cross-section channels can be studied in the same way. Based on the above theory, we reduce the operating absorption frequency range of a new type of Fabry–Perot absorbers to a lower regime in a constant volume. Our theoretical framework may be important in designing absorption metasurfaces and for further research.

The band structure of germanium changes significantly when alloyed with a few percent concentrations of tin, and while much work has been done to characterize and exploit these changes, the corresponding deep-level defect characteristics are largely unknown. In this paper, we investigate the dominant deep-level defects created by 2 MeV proton irradiation in Ge1 − xSnx (x = 0.0, 0.020, 0.053, 0.069, and 0.094) diodes and determine how the ionization energies of these defects change with tin concentrations. Deep-level transient spectroscopy measurements approximate the ionization energies associated with electron transitions to/from the valence band (hole traps) and conduction band (electron traps) in the intrinsic regions of p-i-n diode test structures. The prominent deep-level hole traps may be associated with divacancies, vacancy–tin complexes, and vacancy–phosphorous complexes (V2, V–Sn, and V–P, respectively), with the presumed V–P hole trap dominating after room temperature annealing. The ionization energy level of this trap (approximated by the apparent activation energy for hole emission) is close to the intrinsic Fermi level in the 0% and 2% Sn devices and decreases as the tin concentration is increased, maintaining an approximately fixed energy spacing below the indirect conduction band edge. The other hole traps follow this same trend, and the dominant electron trap ionization energies remain roughly constant with changes in tin concentrations, indicating they are likewise pinned to the conduction band edge. These results suggest a pattern that may, in many cases, apply more generally to deep-level defects in these alloys, including those present in the “as-grown” materials.The band structure of germanium changes significantly when alloyed with a few percent concentrations of tin, and while much work has been done to characterize and exploit these changes, the corresponding deep-level defect characteristics are largely unknown. In this paper, we investigate the dominant deep-level defects created by 2 MeV proton irradiation in Ge1 − xSnx (x = 0.0, 0.020, 0.053, 0.069, and 0.094) diodes and determine how the ionization energies of these defects change with tin concentrations. Deep-level transient spectroscopy measurements approximate the ionization energies associated with electron transitions to/from the valence band (hole traps) and conduction band (electron traps) in the intrinsic regions of p-i-n diode test structures. The prominent deep-level hole traps may be associated with divacancies, vacancy–tin complexes, and vacancy–phosphorous complexes (V2, V–Sn, and V–P, respectively), with the presumed V–P hole trap dominating after room temperature annealing. The ionization e...

This paper presents a two-step enhancement and a comprehensive analysis of single-walled carbon nanotubes (SWCNTs) wrapped polyaniline nanofiber (NPANI) ammonia (NH3) gas sensor at room temperature. SWCNT-PANI composites are successfully synthesized using an efficient and cost-effective rapid in situ chemical polymerization method. The structural morphology and modification of the samples are characterized using field-emission scanning electron microscopy and HRTEM. FTIR and Raman spectroscopic studies are also performed to gain a better insight into the chemical environmental interaction in the as-prepared nanocomposite. The analysis confirms the successful formation of the nanocomposite. The observed NH3 gas-sensing response at 10 ppm of SWCNT, f-SWCNT (functionalised SWCNT), and SWCNT-PANI composite sensors are 5%–6%, 18%–20%, and 24%–25%, respectively. The SWCNT-PANI composite sensors have shown higher repeatability, selectivity, long-term stability, and fast response-recovery characteristics as compared to f-SWCNTs and pristine SWCNT sensors. Concentration and temperature dependent gas-sensing studies are also analyzed. The sensor response also shows a linear relationship with NH3 gas concentration and an inverse relationship with increasing temperature.This paper presents a two-step enhancement and a comprehensive analysis of single-walled carbon nanotubes (SWCNTs) wrapped polyaniline nanofiber (NPANI) ammonia (NH3) gas sensor at room temperature. SWCNT-PANI composites are successfully synthesized using an efficient and cost-effective rapid in situ chemical polymerization method. The structural morphology and modification of the samples are characterized using field-emission scanning electron microscopy and HRTEM. FTIR and Raman spectroscopic studies are also performed to gain a better insight into the chemical environmental interaction in the as-prepared nanocomposite. The analysis confirms the successful formation of the nanocomposite. The observed NH3 gas-sensing response at 10 ppm of SWCNT, f-SWCNT (functionalised SWCNT), and SWCNT-PANI composite sensors are 5%–6%, 18%–20%, and 24%–25%, respectively. The SWCNT-PANI composite sensors have shown higher repeatability, selectivity, long-term stability, and fast response-recovery characteristics as compa...

Cell penetration is a typical micromanipulation technique widely utilized in many cell biological applications. The significant cell deformation generated during penetration can mechanically damage the cell and even cause the death of the cell. Measuring the intracellular displacement resulting from cell deformation can provide a quantitative evaluation of the mechanical harm done to cells during penetration. The existing labeled intracellular displacement measurement approaches have limitations in spatial resolution and must introduce markers, which cause further harm to the cell. Moreover, label-free methods, such as traditional optical flow methods, are not suitable for measuring the inconsistent intracellular displacement distribution due to cell penetration. This paper presents a label-free noncontact method for measuring the intracellular displacements during penetration. First, based on a finite element simulation, the uneven distribution of intracellular displacements due to penetration was modeled by a quadratic model. Then, by combining the obtained displacement model with the Farneback dense optical flow method, a model-based optical flow method was developed to measure intracellular displacements. Finally, the method was used to ascertain the intracellular displacement in porcine oocyte penetration experiments. The forward-backward error of the proposed detection method is less than 0.5 pixels, lower by 49.3% and 26.1%, respectively, compared with two typical Farneback optical flow methods. This method could be used to analyze cell damage during penetration. With an appropriate extension, the method may be suitable for measuring the intracellular displacement due to cell manipulations other than penetration.Cell penetration is a typical micromanipulation technique widely utilized in many cell biological applications. The significant cell deformation generated during penetration can mechanically damage the cell and even cause the death of the cell. Measuring the intracellular displacement resulting from cell deformation can provide a quantitative evaluation of the mechanical harm done to cells during penetration. The existing labeled intracellular displacement measurement approaches have limitations in spatial resolution and must introduce markers, which cause further harm to the cell. Moreover, label-free methods, such as traditional optical flow methods, are not suitable for measuring the inconsistent intracellular displacement distribution due to cell penetration. This paper presents a label-free noncontact method for measuring the intracellular displacements during penetration. First, based on a finite element simulation, the uneven distribution of intracellular displacements due to penetration was modele...

International audience; An Acoustic Black Hole (ABH) is a passive and efficient way to control the flexural vibrations of beams or plates. In its classical form, an ABH consists in a local reduction of the thickness of a structure according to a power law profile, associated to a thin visco-elastic coating placed in the thinnest region. A focalisation and a wave trap effect occur, leading to a localised energy dissipation which induces a local temperature increase. The objective of this paper is twofold. Firstly, the goal is to develop an adequate experimental methodology enabling to map accurately the small temperature variations induced by the local dissipation mechanism. Secondly, from the thermal standpoint, the goal is to provide experimental evidence of a local temperature increase associated to a damping effect in the case of an ABH beam. This paper thus describes a new kind of experimental methodology able to provide original data, bringing some new insight in the ABH physical understanding and the analysis of structural damping.

The three-dimensional (3D) rotation of a single cell is a fundamental manipulation process at the cellular level for physiological and pathological characterization. However, the motion of the cells is affected by factors such as fluid forces and gravitation forces; hence, it is difficult to maintain a stable spatial position of a single cell. Therefore, ensuring stable spatial positions for single-cell rotation is an essential problem that needs to be addressed. In this paper, we present a single cell microfluidic chip based on dielectrophoresis, for single-cell self-adaptive spatial localization and 3D rotation. Numerical simulation was performed to analyze the electric field under different signal configurations, effect of cell self-adaption, and levitation of individual cells. Based on the results, self-adaptive spatial localization and 3D rotation of single cells were successfully realized. By altering the electric signal profile, a greater level of control on cell rotation modes can be obtained. Furthermore, utilizing the out-of-plane rotation, we realize 3D morphology reconstruction of the single cell. The developed single-cell 3D rotation chip is directly applicable to cellular research processes including tomographic imaging and the acquisition of biophysical parameters.The three-dimensional (3D) rotation of a single cell is a fundamental manipulation process at the cellular level for physiological and pathological characterization. However, the motion of the cells is affected by factors such as fluid forces and gravitation forces; hence, it is difficult to maintain a stable spatial position of a single cell. Therefore, ensuring stable spatial positions for single-cell rotation is an essential problem that needs to be addressed. In this paper, we present a single cell microfluidic chip based on dielectrophoresis, for single-cell self-adaptive spatial localization and 3D rotation. Numerical simulation was performed to analyze the electric field under different signal configurations, effect of cell self-adaption, and levitation of individual cells. Based on the results, self-adaptive spatial localization and 3D rotation of single cells were successfully realized. By altering...

Field electron emission (FE) has relevance in many different technological contexts. However, many related technological papers use a physically defective elementary FE equation for local emission current density (LECD). This equation takes the tunneling barrier as exactly triangular, as in the original FE theory of 90 years ago. More than 60 years ago, it was shown that the so-called Schottky-Nordheim (SN) barrier, which includes an image-potential-energy term (that models exchange-and-correlation effects) is better physics. For a metal-like emitter with work-function 4.5 eV, the SN-barrier-related Murphy-Good FE equation predicts LECD values that are higher than the elementary equation values by a large factor, often between around 250 and around 500. By failing to mention/apply this 60-year-old established science, or to inform readers of the large errors associated with the elementary equation, many papers (aided by defective reviewing) spread a new kind of "pathological science", and create a modern research-integrity problem. The present paper aims to enhance author and reviewer awareness by summarizing relevant aspects of FE theory, by explicitly identifying the misjudgment in the original 1928 Fowler-Nordheim paper, by explicitly calculating the size of the resulting error, and by showing in detail why most FE theoreticians regard the 1950s modifications as better physics. Suggestions are made, about nomenclature and about citation practice, that may help to diminish misunderstandings., Comment: Submitted for publication; in v2 a correction to historical information (with no numerical consequences) has been made in Appendix A

Monte Carlo (MC) simulations are a powerful tool for the analysis of ion-solid interactions. The MC code McChasy (Monte Carlo CHAnneling SYmulation) allows the evaluation of Rutherford Backscattering Spectrometry spectra in the Channeling mode to quantify implantation damage. The code works on common personal computers and takes into account randomly displaced atoms as well as certain types of extended defects. In this paper, we report recent improvements of the McChasy code, including a unique approach to the calculation of impact parameters between ions and target atoms in three dimensions (along with computing thermal vibrations also in three dimensions). Furthermore, the use of a rotation matrix to provide different orientations of dislocation lines and an updated model of edge dislocations were also implemented in the code. Dislocation parameters are obtained directly from high-resolution Transmission Electron Microscopy micrographs. Two case studies are presented to highlight the importance of these improvements: Ni-implanted Al was analyzed as an example of a crystal mainly containing dislocations; Er-implanted ZnO was studied, revealing the strength of MC analysis for materials containing a mixture of different defect types, namely, randomly displaced atoms and dislocations.Monte Carlo (MC) simulations are a powerful tool for the analysis of ion-solid interactions. The MC code McChasy (Monte Carlo CHAnneling SYmulation) allows the evaluation of Rutherford Backscattering Spectrometry spectra in the Channeling mode to quantify implantation damage. The code works on common personal computers and takes into account randomly displaced atoms as well as certain types of extended defects. In this paper, we report recent improvements of the McChasy code, including a unique approach to the calculation of impact parameters between ions and target atoms in three dimensions (along with computing thermal vibrations also in three dimensions). Furthermore, the use of a rotation matrix to provide different orientations of dislocation lines and an updated model of edge dislocations were also implemented in the code. Dislocation parameters are obtained directly from high-resolution Transmission Electron Microscopy micrographs. Two case studies are presented to highlight the importance of these...

Defects influence the electronic and optical properties of crystals, so their identification is crucial to develop device technology for materials of micro-/optoelectronics and photovoltaics. The identification requires the accurate calculation of the electronic transitions and the paramagnetic properties of defects. The achievable accuracy is strongly limited in the case of the (semi)local approximations to density functional theory, because of the underestimation of the gap and of the degree of localization. In the past two decades, hybrid functionals, mixing semilocal and nonlocal exchange semiempirically, have emerged as an alternative. Very often, however, the parameters of such hybrids have to be tuned from material to material. In this paper, we describe the theoretical foundations for the proper tuning and show that if the relative positions of the band edge states are well reproduced, and the generalized Koopmans's theorem is fulfilled by the given parameterization, the calculated defect levels and localizations can be very accurate. As demonstrated here, this can be achieved with the two-parameter Heydt-Scuseria-Ernzerhof hybrid, HSE(α,μ) for diamond, Si, Ge, TiO2, GaAs, CuGaS(Se)2, GaSe, GaN, and Ga2O3. The paper describes details of the parameterization process and discusses the limitations of optimizing HSE functionals. Based on the gained experience, future directions for improving exchange functionals are also provided.

This paper comprehensively studied the effect of BaHfO3 doping on crystal structure, domain structure, and electrical properties of potassium sodium niobate ceramics, and especially analyzed the intrinsic structural characteristics of the R-O phase boundary, which can be successfully constructed through composition modification. Rietveld refinement and the piezoresponse force microscopy technique were combined to analyze the crystal structure and domain configuration of the material system. Comparative studies indicate that multiple phase coexistence will disturb the zigzag domains of the pure O phase into complex irregular domains, which are easier to switch under an external electric field, thus leading to improved electrical properties. Furthermore, the stabilized polarization state can be maintained under the thermal excitation due to the dominated O phase at high temperatures, which is beneficial for the temperature stability improvement. We believe that the structural analysis can give us a deeper understanding of the relationship among structural symmetry, domain dynamics, and electrical properties of potassium sodium niobate (KNN)-based ceramics.This paper comprehensively studied the effect of BaHfO3 doping on crystal structure, domain structure, and electrical properties of potassium sodium niobate ceramics, and especially analyzed the intrinsic structural characteristics of the R-O phase boundary, which can be successfully constructed through composition modification. Rietveld refinement and the piezoresponse force microscopy technique were combined to analyze the crystal structure and domain configuration of the material system. Comparative studies indicate that multiple phase coexistence will disturb the zigzag domains of the pure O phase into complex irregular domains, which are easier to switch under an external electric field, thus leading to improved electrical properties. Furthermore, the stabilized polarization state can be maintained under the thermal excitation due to the dominated O phase at high temperatures, which is beneficial for the temperature stability improvement. We believe that the structural analysis can give us a deeper u...

Devices based on piezoelectric semiconductors (PSCs) have recently received particular attention due to their wide bandgap where strain energy band engineering under both static and time-harmonic deformations is the key. In this paper, we investigate and characterize the elastic waves propagating in an anisotropic n-type PSC plate. To achieve our goals, we first introduce the new notations for the extended displacements, stresses, strains, and modulus to arrive at a mathematically elegant extended Stroh formalism. Then, the elastic wave problem is converted into a linear eigenvalue system from which the extended displacements and stresses are expressed in terms of the eigenvalues and eigenvectors. Finally, making use of the boundary conditions on the top and bottom surfaces of the plate, wave dispersion and attenuation are derived analytically. Numerical examples are presented to systematically study the effect of the surface boundary condition, steady-state carrier density, plate thickness, and biasing electric field on the wave speed and attenuation of both shear horizontal and Lamb waves in the transversely isotropic ZnO PSC plate. Some interesting characteristics of the elastic waves observed in this paper could be helpful as theoretical guidance when designing PSC-based devices.

Two-dimensional van der Waals materials have attracted considerable attention because of their promising applications in spintronic devices. This paper reports on first-principles calculations of the electronic structure and ferromagnetism of Cr 2 Ge 2 Te 6 with surface Ge vacancies. These vacancies are found to remove the bandgap and induce metallicity in Cr 2 Ge 2 Te 6 that persists with decreasing Ge-vacancy concentration. Meanwhile, the Ge vacancies cause an unexpected sharp increase in the magnetic anisotropy energy compared to that of perfect Cr 2 Ge 2 Te 6. More importantly, how thickness affects the magnetic anisotropy energy is studied to show that the latter oscillates upon increasing the number of layers, thereby switching between the out-of-plane and in-plane magnetization directions. The present findings regarding a surface-vacancy-tuned bandgap and magnetism controlled by the layer thickness in a two-dimensional van der Waals magnet could lead to potential applications in next-generation magnetic memory storage, sensors, and spintronics.Two-dimensional van der Waals materials have attracted considerable attention because of their promising applications in spintronic devices. This paper reports on first-principles calculations of the electronic structure and ferromagnetism of Cr 2 Ge 2 Te 6 with surface Ge vacancies. These vacancies are found to remove the bandgap and induce metallicity in Cr 2 Ge 2 Te 6 that persists with decreasing Ge-vacancy concentration. Meanwhile, the Ge vacancies cause an unexpected sharp increase in the magnetic anisotropy energy compared to that of perfect Cr 2 Ge 2 Te 6. More importantly, how thickness affects the magnetic anisotropy energy is studied to show that the latter oscillates upon increasing the number of layers, thereby switching between the out-of-plane and in-plane magnetization directions. The present findings regarding a surface-vacancy-tuned bandgap and magnetism controlled by the layer thickness in a two-dimensional van der Waals magnet could lead to potential application...

InGaN-based light-emitting diodes (LEDs) have higher luminescence efficiency than other materials used for the blue and green LEDs in spite of their relatively high dislocation density. Localization theory has been used to explain this phenomenon, but the direct observation of localization states in the InGaN active region has been rarely reported. In this paper, we propose an LED structure to obtain higher luminescence efficiency in the yellow-green LEDs and directly observe the transition of carriers between different localization states. The localization states were investigated and confirmed by temperature-dependent photoluminescence and excitation power-dependent photoluminescence. The value of the external quantum efficiency also exhibited a higher radiative efficiency of the quantum well with a higher degree of localization states. These results offer a promising means of realizing high-luminescence LEDs.InGaN-based light-emitting diodes (LEDs) have higher luminescence efficiency than other materials used for the blue and green LEDs in spite of their relatively high dislocation density. Localization theory has been used to explain this phenomenon, but the direct observation of localization states in the InGaN active region has been rarely reported. In this paper, we propose an LED structure to obtain higher luminescence efficiency in the yellow-green LEDs and directly observe the transition of carriers between different localization states. The localization states were investigated and confirmed by temperature-dependent photoluminescence and excitation power-dependent photoluminescence. The value of the external quantum efficiency also exhibited a higher radiative efficiency of the quantum well with a higher degree of localization states. These results offer a promising means of realizing high-luminescence LEDs.

The representatives of relaxor ferroelectric (1-x)Pb(Zn1/3Nb2/3)O3-xPbTiO3 (PZNT) and (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMNT) have been extensively studied due to their excellent dielectric and piezoelectric properties near the morphotropic phase boundary (MPB). However, low rhombohedral to tetragonal phase transition temperature and Curie temperature directly affect the performance and stability of devices, particularly for high-power ultrasonic transducers. In this paper, the large size tetragonal 0.62Pb(In1/2Nb1/2)O3-0.38PbTiO3 (PINT) crystal was grown by the modified Bridgman technique. The crystals were oriented along the ⟨ 100 ⟩ direction to make bars with electrodes on (001) faces. The variation of the dielectric constant with temperature showed that the Curie temperature of PINT was 250 °C, and the maximum dielectric constant was 7.29 × 104 ɛ0. Fitting with Curie-Weiss’s law, we obtained that the relaxation degree was 1.44, which could mean that the dielectric properties of PINT are between relaxor ferroelectric and ordinary ferroelectric. At room temperature, electromechanical coupling coefficient k31 and piezoelectric strain constant d31 were 0.56 and 551 pC/N, respectively. Piezoelectric properties were relatively stable between room temperature and 175 °C. The material has good temperature stability in terms of piezoelectricity and dielectric properties. These results proved that the working temperature of the PINT crystal could reach about 175 °C, much higher than PZNT and PMNT single crystal, indicating their application in ultrasonic transducers at high temperatures.The representatives of relaxor ferroelectric (1-x)Pb(Zn1/3Nb2/3)O3-xPbTiO3 (PZNT) and (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMNT) have been extensively studied due to their excellent dielectric and piezoelectric properties near the morphotropic phase boundary (MPB). However, low rhombohedral to tetragonal phase transition temperature and Curie temperature directly affect the performance and stability of devices, particularly for high-power ultrasonic transducers. In this paper, the large size tetragonal 0.62Pb(In1/2Nb1/2)O3-0.38PbTiO3 (PINT) crystal was grown by the modified Bridgman technique. The crystals were oriented along the ⟨ 100 ⟩ direction to make bars with electrodes on (001) faces. The variation of the dielectric constant with temperature showed that the Curie temperature of PINT was 250 °C, and the maximum dielectric constant was 7.29 × 104 ɛ0. Fitting with Curie-Weiss’s law, we obtained that the relaxation degree was 1.44, which could mean that the dielectric properties of PINT are between relaxor...

This paper presents a novel thermochromic induced transmittance filter (ITF) based on VO2 films. The ITF structure enables high transmittance in the short wavelength range with wide rejection at longer wavelengths, which meets the requirements of thermochromic VO2 for the metal-insulator transition. Thus, the VO2-based ITFs are designed and fabricated based on the induced transmittance effect, and a graded-index material TiO2 is initially adopted for the simplified structure of VO2-based ITF comparing standard ITFs. The VO2-based ITF's properties are characterized systematically and compared with those of VO2 films. Favorable results of crystallinity, surface roughness, hydrophobicity, the thermal hysteresis width, and pleasant appearance color are achieved in these VO2-based ITFs. Moreover, luminous transmittance Tlum (380–780 nm) of 48.8% and a solar modulation ability ΔTsol of 6.2% are achieved with an ideal spectrum shape in the VO2-based ITF, which provides a highly efficient solution to improve thermochromic VO2 films and related field.This paper presents a novel thermochromic induced transmittance filter (ITF) based on VO2 films. The ITF structure enables high transmittance in the short wavelength range with wide rejection at longer wavelengths, which meets the requirements of thermochromic VO2 for the metal-insulator transition. Thus, the VO2-based ITFs are designed and fabricated based on the induced transmittance effect, and a graded-index material TiO2 is initially adopted for the simplified structure of VO2-based ITF comparing standard ITFs. The VO2-based ITF's properties are characterized systematically and compared with those of VO2 films. Favorable results of crystallinity, surface roughness, hydrophobicity, the thermal hysteresis width, and pleasant appearance color are achieved in these VO2-based ITFs. Moreover, luminous transmittance Tlum (380–780 nm) of 48.8% and a solar modulation ability ΔTsol of 6.2% are achieved with an ideal spectrum shape in the VO2-based ITF, which provides a highly efficient solution to improve ther...

In this paper, a gradient-index lens is designed to implement an acoustic Bessel beam. Here, the wave from the point source is reshaped to the Bessel beam with the energy concentrated near the axial direction and almost no divergence. The two-dimensional distribution of the gradient refractive index is obtained based on the analysis of the impedance matching theory. The interface reflection is reduced significantly due to the impedance matching with air. The effect of the acoustic Bessel lens is found to work in a broadband with the use of the subwavelength unit cell and the finite-element simulations. Our results may provide the potential applications for medical ultrasound imaging and signal detection.In this paper, a gradient-index lens is designed to implement an acoustic Bessel beam. Here, the wave from the point source is reshaped to the Bessel beam with the energy concentrated near the axial direction and almost no divergence. The two-dimensional distribution of the gradient refractive index is obtained based on the analysis of the impedance matching theory. The interface reflection is reduced significantly due to the impedance matching with air. The effect of the acoustic Bessel lens is found to work in a broadband with the use of the subwavelength unit cell and the finite-element simulations. Our results may provide the potential applications for medical ultrasound imaging and signal detection.

International audience; This paper presents significant new developments concerning the full band, quantum simulation of nanostructured systems and nanoscale electron devices based on an empirical pseudopotential Hamiltonian. We demonstrate that the method is of general applicability, in fact we show results for planar, ultra-thin body FETs and also for three-dimensional, nanowire FETs, we deal with different crystal orientations and account for possible stress/strain conditions in the simulated systems. Some of the simulations reported in this paper have been made computationally viable by the substantial improvements of the numerical efficiency compared to our previous pseudopotentials based methodology. Most of the methods and algorithms discussed in this paper are not specific to an empirical pseudopotential Hamiltonian, on the contrary they can be applied also to different Hamiltonians described with a plane waves basis, which are frequently employed for ab-initio, Density Functional Theory based calculations. The application of the methodologies described in this work may thus be more far reaching than it is illustrated by the case studies explicitly addressed in the present paper.

In this paper, the significant electromechanical properties of the novel high-temperature piezoelectric single crystals YCa4O(BO3)3 (YCOB) were fully characterized over the temperature range from room temperature to 800 °C, including the dielectric, elastic, and piezoelectric properties, and electromechanical coupling coefficients and mechanical quality factor. More importantly, the complex coefficients were completely determined which take into account the mechanical and electrical losses of the material and, therefore, can describe the crystal behavior more accurately. The complete measurement procedures and calculation methods required to obtain all of these parameters were proposed. YCOB resonators with 23 different types of orientations were designed and measured, and all of the independent dielectric, piezoelectric, and elastic coefficients (4, 10, and 13, respectively), 6 important coupling factors, and the mechanical quality factor were determined. It was found that (1) the dielectric permittivity and loss increase dramatically and nonlinearly with the rise of temperature; (2) the elastic compliance constants basically increase linearly as the temperature rises, while the stiffness constants decrease linearly; (3) the piezoelectric charge constants dij increase slightly with the elevated temperatures; (4) the coupling factors and mechanical quality factor decrease linearly with an increase of the temperature, and the coupling factors are in the range of 0.005–0.052, and the quality factor drops from 10 300 to 1300 with the temperature increasing from room temperature to 800 °C.In this paper, the significant electromechanical properties of the novel high-temperature piezoelectric single crystals YCa4O(BO3)3 (YCOB) were fully characterized over the temperature range from room temperature to 800 °C, including the dielectric, elastic, and piezoelectric properties, and electromechanical coupling coefficients and mechanical quality factor. More importantly, the complex coefficients were completely determined which take into account the mechanical and electrical losses of the material and, therefore, can describe the crystal behavior more accurately. The complete measurement procedures and calculation methods required to obtain all of these parameters were proposed. YCOB resonators with 23 different types of orientations were designed and measured, and all of the independent dielectric, piezoelectric, and elastic coefficients (4, 10, and 13, respectively), 6 important coupling factors, and the mechanical quality factor were determined. It was found that (1) the dielectric permittivity...

This paper investigates the impacts of compressive and tensile uniaxial strains on the lattice and electronic properties of the two-dimensional (2H-phase) vanadium diselenide ( VS e 2 ) monolayer, which hitherto has not yet been synthesized, by using first-principles density functional theory and deformation potential theory. Under equilibrium, it is found that the mobility in the “zigzag” direction ( μ zig ≈ 307 c m 2 / V s ) is about 3.20 times larger than the mobility in the “armchair” direction ( μ arm ≈ 96 c m 2 / V s ). It is revealed that by applying 1%, 2%, and 3% compressive uniaxial strains along the “zigzag” direction, μ zig can be enhanced by 2.20, 5.25, and 10.55 times, respectively. The strain dependence of the bandgap, effective mass, elastic modulus, and deformation potential constant are analyzed quantitatively, in order to better understand the underlying mechanism. The strain-enhanced electron mobility and mobility anisotropy properties of the emerging two-dimensional VS e 2 monolayer might be useful to implement novel devices and sensors.This paper investigates the impacts of compressive and tensile uniaxial strains on the lattice and electronic properties of the two-dimensional (2H-phase) vanadium diselenide ( VS e 2 ) monolayer, which hitherto has not yet been synthesized, by using first-principles density functional theory and deformation potential theory. Under equilibrium, it is found that the mobility in the “zigzag” direction ( μ zig ≈ 307 c m 2 / V s ) is about 3.20 times larger than the mobility in the “armchair” direction ( μ arm ≈ 96 c m 2 / V s ). It is revealed that by applying 1%, 2%, and 3% compressive uniaxial strains along the “zigzag” direction, μ zig can be enhanced by 2.20, 5.25, and 10.55 times, respectively. The strain dependence of the bandgap, effective mass, elastic modulus, and deformation potential constant are analyzed quantitatively, in order to better understand the underlying mechanism. The strain-enhanced electron mobility and mobility anisotropy properties of the emerging ...

Cu is a promising material to replace Al and Au in integrated circuits and microscale devices because of its low electrical resistivity, high electromigration resistance, and low cost. However, surface roughness affects the contact resistance of these devices, especially when the device is on a microscale or nanoscale. This paper focuses on surface roughness analysis of Cu films deposited on Si substrates by molecular dynamic simulation based on the mechanism of physical vapor deposition. The effects of film thickness, deposition temperature, deposition interval, and reflow temperature on the surface roughness of Cu films are studied in detail. The simulation results show that the surface roughness can be improved by appropriate adjustments of these parameters. They also provide a foundation for further work on the deposition of Cu films on Si substrates.Cu is a promising material to replace Al and Au in integrated circuits and microscale devices because of its low electrical resistivity, high electromigration resistance, and low cost. However, surface roughness affects the contact resistance of these devices, especially when the device is on a microscale or nanoscale. This paper focuses on surface roughness analysis of Cu films deposited on Si substrates by molecular dynamic simulation based on the mechanism of physical vapor deposition. The effects of film thickness, deposition temperature, deposition interval, and reflow temperature on the surface roughness of Cu films are studied in detail. The simulation results show that the surface roughness can be improved by appropriate adjustments of these parameters. They also provide a foundation for further work on the deposition of Cu films on Si substrates.

This paper reports the fabrication of InN layers on the epitaxial graphene (EG) using radio-frequency plasma-assisted molecular beam epitaxy (RF-MBE). Prior to the fabrication of InN, single crystalline EG with step and terrace structure was formed on 6H-SiC (0001) substrate in an Ar ambient by the Si sublimation method. Single crystalline epitaxial layers of InN with smooth surfaces are successfully fabricated on the EG using RF-MBE. InN layers with terrace and step structure are grown on the graphene surface up to 2MLs, and InN are grown in a layer by layer 2D growth mode. If the number of layers is increased above 3 MLs, the terrace and steps disappear, and the growth mode changes to 3D mode. The Raman spectroscopy analysis shows that the interfacial stress is reduced for the InN layer grown on the EG surface. The quality of the grown InN layer on the EG surface achieved at present is comparable to the InN film grown on sapphire. This work opens the possibility of growing high-quality InN layers on the EG surface in the near future.This paper reports the fabrication of InN layers on the epitaxial graphene (EG) using radio-frequency plasma-assisted molecular beam epitaxy (RF-MBE). Prior to the fabrication of InN, single crystalline EG with step and terrace structure was formed on 6H-SiC (0001) substrate in an Ar ambient by the Si sublimation method. Single crystalline epitaxial layers of InN with smooth surfaces are successfully fabricated on the EG using RF-MBE. InN layers with terrace and step structure are grown on the graphene surface up to 2MLs, and InN are grown in a layer by layer 2D growth mode. If the number of layers is increased above 3 MLs, the terrace and steps disappear, and the growth mode changes to 3D mode. The Raman spectroscopy analysis shows that the interfacial stress is reduced for the InN layer grown on the EG surface. The quality of the grown InN layer on the EG surface achieved at present is comparable to the InN film grown on sapphire. This work opens the possibility of growing high-quality InN layers on the...

The structural properties, electronic band structures, mechanical anisotropy, and the stability of Si, SiGe, Ge, GeSn, and Sn in the Cmca phase are comprehensively investigated in this paper. Si, Ge, and Sn, when in the Cmca phase, are dynamically, thermodynamically, and mechanically stable. Firstly, two novel semiconductor materials with direct bandgap are proposed in this paper. When Ge atoms and Sn atoms are combined into compounds with the Cmca phase at a stoichiometric ratio of 1:1, the bandgap is 0.48 eV, and Sn in the Cmca phase is also a direct bandgap semiconductor material with a bandgap of 0.41 eV. In addition, the mechanical anisotropy of Si, SiGe, Ge, GeSn, and Sn in the Cmca phase and SiGe and GeSn in the F 4 ¯ 3 m phase is systematically studied, investigating the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. Young's modulus of SiGe and GeSn in the Cmca phase exhibits the largest mechanical anisotropy in (111) and (001) planes. In the F 4 ¯ 3 m phase, the mechanical anisotropy is smaller than that of SiGe and GeSn, except for in the (111) plane, due to the (111) plane of SiGe and GeSn, in the F 4 ¯ 3 m phase, being mechanically isotropic.

The realistic simulation of transmission electron microscopy (TEM) images requires an accurate definition of the positions of all atoms, which are linked to the mechanical properties of the material. This paper proposes an optimized atomistic modeling approach to model the lattice parameters and elastic properties of Si, Ge, diamond, alpha-tin, and related diamond alloys, with an approach compatible with systems bigger than 50 000 atoms. In order to compute precisely the elastically strained Si xGe yC zSn 1 − x − y − z diamond crystals, a dedicated parameterization of the Keating force field is provided. An original periodic boundary strategy is provided. Our tool is successfully used to interpret experimental TEM data with a reasonable accuracy and precision in a time scale about 10 000 times faster than ab initio methods. The method predicts the correct lattice parameters and elastic constants of elementary compounds and alloys with a deviation inferior to 8.1%. We show that subsequent Monte-Carlo simulations predict original self-ordering effects in C in good agreement with the theory. An original approach is used to quantify the short-range and long-range order in comparison with high-resolution cross-sectional TEM experiments: the projected radial distribution function (p-RDF) appears to be a universal and very sensitive analytical tool to quantify the matching between our atomistic model and the experimental HR(S)TEM results. For our reference Si-Ge multilayer with 20 millions of atoms, a maximum broadening of 100 pm is obtained for the third-nearest neighbor (3nn) simulated peak of the p-RDF compared to the experimental one. The same value is obtained from a template matching analysis of the maximum local displacements between the projected experimental atomic positions and the corresponding simulation.The realistic simulation of transmission electron microscopy (TEM) images requires an accurate definition of the positions of all atoms, which are linked to the mechanical properties of the material. This paper proposes an optimized atomistic modeling approach to model the lattice parameters and elastic properties of Si, Ge, diamond, alpha-tin, and related diamond alloys, with an approach compatible with systems bigger than 50 000 atoms. In order to compute precisely the elastically strained Si xGe yC zSn 1 − x − y − z diamond crystals, a dedicated parameterization of the Keating force field is provided. An original periodic boundary strategy is provided. Our tool is successfully used to interpret experimental TEM data with a reasonable accuracy and precision in a time scale about 10 000 times faster than ab initio methods. The method predicts the correct lattice parameters and elastic constants of elementary compounds and alloys with a deviation inferior to 8.1%. We show that subsequen...