Using first-principles calculation, we investigate water-dissociation dynamics in a Σ5 tilt grain boundary (GB) of Methyl-Ammonium Lead Triiodide (MAPbI3) perovskite. We find that the water dissociation process undergoes with two-step reaction at the GB: one of H ions of a water molecule that segregates into the GB is dissociated, migrates along the GB, and is attracted by an N atom in the MAPbI3, following the H-ion release from the ammonium. The process thereby generates OH− ion and, in turn, leads to possible initiation of the degradation for crystallinity in the perovskite.

The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase- change material for a given alloy composed of three elements. Using first-principles calculations, within a high-throughput framework, the ideal composition of a phase-change material between any two assumed phases can be determined. This ideal composition minimizes the interface strain during the structural transformation. Then one can target this ideal composition experimentally to produce alloys with low mechanical failure rates for a potentially wide variety of applications. Here we will provide evidence of the effectiveness of our calculations for a well-known phase- change material in which we predict the ideal composition and compare it to experimental results.

We attempt to reveal how electrolyte additives affect the structural evolution of the solid electrolyte interphase (SEI) film on the anode surface of a lithium-ion secondary battery. Employing the hybrid Monte-Carlo/molecular-dynamics method, we theoretically investigate the SEI film structures in organic liquid-electrolyte systems with and without an organosilicon additive. The results show that the excessive growth of the SEI film is suppressed by introducing the organosilicon additives. It is further elucidated that the decomposition products of the organosilicon molecules are stably aggregated in the vicinity of the anode surface, and protect the electrolyte solvents and the lithium salts from the further reductive decomposition. These findings imply that the organosilicon additive possibly improves the cycle performance of LIBs owing to the formation of the effective SEI film.

We present results of time-domain Brillouin scattering (TDBS) to determine the local temperature of liquids. TDBS is based on an ultrafast pump-probe technique to determine the light scattering frequency shift caused by the propagation of coherent acoustic waves in a sample. Since the temperature influences the Brillouin scattering frequency shift, the TDBS signal probes the local temperature of the liquid. Results for the extracted Brillouin scattering frequencies recorded at different liquid temperatures and at different laser powers are shown to demonstrate the usefulness of TDBS as a temperature probe.

Developing metal-based composite coatings with improved mechanical properties and good corrosion resistance has been an attractive research topic in recent years. Graphene (Gr), as a new type of two-dimensional (2D) carbon nanomaterial with excellent physical, chemical and mechanical properties, can be used as a reinforcement to improve hardness, tensile strength, wear and corrosion resistance of metal-based composites. There have been substantial efforts focused on the fabrication of metal-Gr composite coatings via various approaches. Electro-deposition is an effective electrochemical method with wide range of advantages, such as a fast deposition rate, simple set-up with large scale production and relatively low cost. This overview covers the previous research and development studies on metal-Gr composite coatings using electro-deposition method and the resulting properties. In addition, recent work in this area which provides a developed process with industrial production perspective, is discussed.

Multi-functions devices attract much attention due to their great potential and large demands in wearable electronics. Besides some studies of integrated different functional devices as one, there is a novel strategy to fabricate multi-functions devices, that using one device to achieve two or more functions. Herein, we report the temperature sensing and energy storage multi-functions device based on graphene supercapacitor. By measuring the change of leakage current of supercapacitor, the obtained device could detect the environmental temperature. Integrating the planar-structure supercapacitor on one flexible printed circuit board with electronic components together, the obtain device presents perfect mechanical stability that no noticeable difference of both capacitance and leakage current under any bending status. Importantly, the temperature sensing function exhibits a high accuracy of 1 °C with a high resolution of 0.0588 °C. This work demonstrates the feasibility of the strategy of one device achieve two functions: using one supercapacitor to achieve temperature sensing and energy storage dual function simultaneously.

Scalable synthesis of two-dimensional molybdenum disulfide (MoS2) via chemical vapor deposition (CVD) is of considerable interests for many applications in electronics and optoelectronics. Here, we investigate the CVD growth of MoS2 single crystals on sapphire substrates by using thermally evaporated molybdenum trioxide (MoO3) thin films as molybdenum (Mo) source instead of conventionally used MoO3 powder for co-evaporation synthesis. The MoO3 thin film source provides uniform Mo vapor pressure in the growth chamber resulting in clean and reproducible MoS2 triangles without any oxide or oxysulfide species. Scanning electron microscopy, Raman spectroscopy, photoluminescence spectroscopy and atomic force microscopy characterization were performed to characterize the growth results. Very high photoluminescence (PL) response was observed at 1.85 eV which is a good implication of high optical quality of these crystals directly grown on sapphire substrate.

The elastic constants, elastic modulus, anisotropy, Debye temperature, and sound velocity properties of Mo0.85Nb0.15B3 were investigated by first-principles calculations under pressure based on the generalized gradient approximation (GGA) proposed by Perdew–Burke-Ernzerhof (PBE). Employing the stress-strain method and the Voigt-Reuss-Hill approximations, were calculated the elastic properties of single and polycrystalline crystals; Bulk modulus (B), Young modulus (E), Poisson ratio (ν), Pugh ratio (G/B), Debye temperature and the Cauchy pressure terms. The calculated ν, Cauchy pressure, and Pugh ratio G/B values indicate that Mo0.85Nb0.15B3 shows a transition from brittle to ductile under pressure. Finally, the Density of States decreases as pressure increases.

Porphyrins are vital pigments involved in biological energy transduction processes. Their abilities to absorb light, then convert it to energy, have raised the interest of using porphyrin nanoparticles as photosensitizers in photodynamic therapy. A recent study showed that self- assembled porphyrin-silica composite nanoparticles can selectively destroy tumor cells, but detection of the cellular uptake of porphyrin-silica composite nanoparticles was limited to imaging microscopy. Here we developed a novel method to rapidly identify porphyrin-silica composite nanoparticles using Atmospheric Solids Analysis Probe-Mass Spectrometry (ASAP-MS). ASAP-MS can directly analyze complex mixtures without the need for sample preparation. Porphyrin-silica composite nanoparticles were vaporized using heated nitrogen desolvation gas, and their thermo-profiles were examined to identify distinct mass- to-charge (M/Z) signatures. HeLa cells were incubated in growth media containing the nanoparticles, and after sufficient washing to remove residual nanoparticles, the cell suspension was loaded onto the end of ASAP glass capillary probe. Upon heating, HeLa cells were degraded and porphyrin-silica composite nanoparticles were released. Vaporized nanoparticles were ionized and detected by MS. The cellular uptake of porphyrin-silica composite nanoparticles was identified using this ASAP-MS method.

In this work, the anodization of grade 2 titanium was performed using a HCl-based electrolyte in order to obtain Titania nanostructures. Different glycerol concentrations were added to the HCl electrolyte to study the effect it has on the shape and density of the nanostructures, additionally, anodization time and voltage was also varied. The anodized samples were observed by SEM microscopy and studied by Raman spectroscopy and X-ray diffraction. Raman spectroscopy and XRD showed the formation of the anatase phase of the TiO2. By SEM it was possible to observe several changes in the shape of the structures, by adding glycerol ball-like structures were visible, anodization time did not change the shape of the nanostructures. However, the voltage variation showed a clear control on the shape of the structures, forming nanotubes at higher voltages. It was concluded that a better control of the shape and density of the nanostructures is achieved by adding glycerol, however, in order to overcome the resistance that the electrolyte brings, higher voltages are required.

Near infrared (NIR) optical imaging has demonstrated significant potential as an effective modality for cancer molecular imaging. Among various NIR probes currently under investigation, upconversion nanophosphors (UCNPs) possess great promise due to their anti-Stokes emission and sequential photon absorption which result in superior detection sensitivity and a simple imaging setup, respectively. Here we investigated the utility of this imaging modality to detect tumor cells expressing the epidermal growth factor receptor (EGFR) using affibody functionalized nanophosphors and a custom built imaging system. Initially, aqueous dispersible NaYF4: Tm+3, Yb+3 UCNPs were synthesized and their photophysical properties were characterized. Then, their luminescence response as a function of concentration and their depth resolving capability in a tissue-simulating phantom were examined. Finally, we demonstrated the use of bioconjugated UCNPs for imaging EGFR-expressing tumors both in vitro and in vivo. Our data suggests that NIR imaging with UCNPs may be useful for noninvasive imaging of tumors.

We detail a method to produce graphite materials with a three-dimensional, flexible and porous structure obtained from the exposure to CO2 laser radiation. One of them is Laser Induced Graphene (LIG) grown from an insulating polyimide as raw material, and the other is laser reduced graphene oxide (lrGO), obtained from a graphene oxide (GO) thin film. For both materials, we describe their morphology, crystalline structure and electrical characterizations. These materials have important applications in organic electronics technology.

Spherical particles are routinely monitored and described by hydrodynamic diameters determined, e.g., by light scattering techniques. Non-spherical particles such as prolate ellipsoids require alternative techniques to characterize particle size as well as particle shape. In this study, oligo(ε-caprolactone) (oCL) based micronetwork (MN) particles with a shape-shifting function based on their shape-memory capability were programmed from spherical to prolate ellipsoidal shape aided by incorporation and stretching in a water-soluble phantom matrix. By applying light microscopy with automated contour detection and aspect ratio analysis, differences in characteristic aspect ratio distributions of non-crosslinked microparticles (MPs) and crosslinked MNs were detected when the degrees of phantom elongation (30-290%) are increased. The thermally induced shape recovery of programmed MNs starts in the body rather than from the tips of ellipsoids, which may be explained based on local differences in micronetwork deformation. By this approach, fascinating intermediate particle shapes with round bodies and two opposite sharp tips can be obtained, which could be of interest, e.g., in valves or other technical devices, in which the tips allow to temporarily encage the switchable particle in the desired position.

In the synthesis of metallic nanocrystals (NCs) using a high-temperature colloidal approach, the competition between deposition and diffusion of “free atom (or clusters)” plays an important role as it can direct the morphology of NCs during their evolution. This competition is closely associated with some dynamic conditions such as heat and mass transfer. Stirring speed and ramp rate of heating are two factors that greatly impact the heat and mass transfer processes and consequently determine the morphology of the products but rarely discussed in most synthetic protocols. Herein, we study the syntheses of Pt-M (M = Ni, Fe) NCs as model reactions, showing that a low stirring speed and high ramp rate of heating result in ununiform pod-like NCs, whereas the inverse conditions promote NCs in a uniform shape. This observation can be plausibly explained using a competition mechanism between the deposition and diffusion of the newly reduced atoms during a stage of the NC’s growth.

The mechanical properties of metallic glasses are often tuned by annealing, which influences these properties by adjusting the relaxation and/or crystallization status of the glasses. Here, we studied the hardness and modulus of Pt57.5Cu14.7Ni5.3P22.5 bulk metallic glass annealed at different temperatures by nanoindentation, where the annealing gives the material different fictive temperatures and fractions of crystallization. It is found that both reducing the fictive temperature of a fully amorphous sample and increasing the degree of crystallization in a partially crystallized sample increase hardness and modulus. Combining the two approaches, elevated hardness and modulus values are found for composite materials containing both crystalline and amorphous phases when they are compared to chemically identical alloys featuring similar percentages of crystalline and amorphous phases that have been prepared by annealing at higher temperatures. Our findings indicate that the mechanical properties of the platinum-based alloys can be customized by processing them with targeted heat treatments.

Lithium solid-state composite electrolytes (LiSCEs) provide the opportunity for long life spans, low self-discharge, high reliability, high energy density, and safety. Additionally, this class of electrolytes can be used in electrolytically formed solid-state batteries (EFBs), which may promote reductions in cell manufacturing costs due to their simplicity of design and permit the formation of batteries with diverse architectures. Herein, we provide a discussion of LiSCEs, highlight some of the recent progress in EFB development, and present a forward outlook.

Low-density austenitic Fe-Mn-Al-C steels have high strength, high ductility and a significant weight reduction respect to other alloyed steels. However, this complex system exhibits second-phase precipitation, particularly κ-carbide. It is well-known that the microalloying elements addition to steel generates precipitation hardening, as well as grain refinement effect. It is worth noting that low-density steels can cause cracking during hot-rolling due to high Mn, Al and C contents and segregation in grain boundaries. Hot-rolling conditions play an important role in the dynamic recrystallization mechanisms, and therefore in the austenitic grain size. The main objective of this research work is the metallographic, structural and mechanical characterization of low-density steels microalloyed with Ti/B and Ce/La in hot-rolling condition. For this purpose Fe-(27-30)Mn-(7-8)Al-(1.2-1.8)C (wt.%) low density steels microalloyed with Ti/B and Ce/La were hot-rolled at 1200 °C in two stages. Metallographic, structural and mechanical characterization was carried out by optical (LOM) and scanning electron (SEM) microscopies, electron backscatter diffraction (EBSD) through quality images, inverse pole figures (IPF) and orientation distribution functions (ODF) maps, X-ray diffraction (XRD) and microhardness Vickers (HV) testing. In general, the first stage of hot-rolling exhibits a strongly bimodal microstructure of dynamically recrystallized austenitic grains, while the second stage shows more uniform recrystallized grain size. In the first stage of hot-rolling the austenite is the predominant phase, while in the second stage the α-ferrite phase is barely visible. Low-density steel microalloyed with Ti/B presented better grain size and microhardness values compared to steel microalloyed with Ce/La. Preferred crystallographic orientations were not found.

The impact of the Al and Ge ratio in the Al-Ge pastes are investigated for fabricating the single crystalline Si1-xGex thick layers on large area Si substrates by screen-printing metallization process. From X-ray reciprocal space maps, Ge fraction in the fabricated Si1-xGex thick layers are found to increase up to 40% with increasing the Ge ratio in the Al-Ge pastes. On the other hand, the interface of the Si and Si1-xGex layers are getting winding with increasing the Ge ratio in the Al-Ge pastes. The Al-Si-Ge phase diagram indicated that uniform SiGe layer can be fabricated by adjusting the Al-Ge ratio in the pastes within the liquid phase region.

In this paper we report high voltage MOS and Schottky Diode CV techniques for silicon and SiC power devices. 4H Silicon carbide is a wide bandgap semiconductor suitable for high voltage power electronics and RF applications due to high avalanche breakdown critical electric field, and thermal conductivity. The performance of various power devices, which may include MOSFET and Static Induction Transistor (SIT), can be affected by the deep level traps in the substrate and the oxide interfacial defects. We have characterized deep level trap (High Voltage Schottky Diode HF CV) and oxide interface trap densities (High Voltage HF MOS CV), measured the device channel doping profile for both 4H SiC and silicon, gate metal workfunction, and simulated the effects on DC/AC performance.

Today, processing technologies have generated negative environmental impact as emission of toxic gases and degradation of the earth when certain products are placement in landfills leading to environmental pollution and several health risks, which damage societies to sustain the planet for future generations. As electronics waste, grain-oriented iron foils, graphite films and Mn-Zn ferrites have been identified as interesting candidates. Uncommon physical properties from such materials are available when these are converting technologically. A strategy such as Life-Cycle Assessment is employed here to taking into account all stages of the life cycle of electronics waste, including processing technology, manufacturing processes, use phase, and end-of-life routes to quantify the recycling performance as a function of the physical parameters that will characterize operability of a functional device. Hence, structure and conduction properties in waste materials are exploring by using Raman spectroscopy and electrical characterization techniques. Researching waste materials will provide theoretical basis for open-loop recycling, where trends related to green engineering must be attained with recyclable materials for practical adaptive structures using different performance principles compared to those used in silicon devices.