New Insights into Improving the Photovoltaic Performance of Dye-Sensitized Solar Cells by Removing Platinum from the Counter Electrode Using a Graphene-MoS2 Composite or Hybrid.

Photovoltaic systems, such as dye-sensitized solar cells (DSSCs), are one of the useful tools for generating renewable and green energy. To develop this technology, obstacles such as cost and the use of expensive compounds must be overcome. Here, we employed a new MoS2/graphene hybrid or composite instead of platinum in the DSSCs. Furthermore, the correctness of the preparation of the MoS2/graphene hybrid or composite was evaluated by field emission scanning electron microscope (FESEM), and the results showed that the desired compound was synthesized correctly. Inexpensive organic dyes were used to prepare the DSSCs, and their chemical structure was investigated by density functional theory (DFT) and cyclic voltammetry (CV). Finally, the DSSCs were fabricated using MoS2/graphene composite or hybrid, and to compare the results, the DSSCs were also prepared using platinum. Under the same conditions, the DSSCs with MoS2/graphene composite illustrated better efficiency than MoS2/graphene hybrid or/and graphene.

Significance of Zn Complex Concentration on Microstructure Evolution and Corrosion Behavior of Al/WS2.

Corrosion is a harmful processes which by definition is a chemical or electrochemical reaction between a substance (usually a metal) and the environment which leads to a change in the properties of the substance and has destructive effects. In this study, new composites consisting of Al/WS2/ZnTerp-2TH with 5 and 10 wt.% ZnTerp-2TH were prepared and the results were fully compared. Al/WS2 played the role of matrix and ZnTerp-2TH played the role of reinforcement. In other words, as a novelty to prevent the corrosion of Al/WS2, ZnTerp-2TH is designed and synthesized and showed good results when the corrosion ratio was reduced by the existence of ZnTerp-2TH. Furthermore, the NMR and mass analysis of ZnTerp-2TH were carried out, and the thermal properties, X-ray diffraction, Fourier-transform infrared (FTIR) spectroscopy, morphology, energy-dispersive X-ray spectroscopy (EDX) analysis and corrosion behavior of the composites were also discussed in detail. The crystal size values of composites were calculated by the modified Scherrer method 34, 26 and 27 nm for Al/WS2, Al/WS2/5 wt.% ZnTerp-2TH and Al/WS2/10 wt.% ZnTerp-2TH, respectively. The microstructural examination of the specimens showed that the reinforcing phase (ZnTerp-2TH) has a favorable distribution on the surface of Al/WS2 when it covers the cracks and holes. In addition, the corrosion investigation results showed that the addition of ZnTerp-2TH to Al/WS2 can improve the corrosion resistance when the Ecorr and Icorr values of Al/WS2/10 wt.% ZnTerp-2TH were recorded in tandem -724 mV/decade and 5 uA cm-2.

Fluoranthene-terminated terpyridine ensemble for fluorescence light up and ratiometric chemical sensor for multi toxic metals.

A novel π-electron rich fluoranthene embellished with a phenyl spacer and coupled with terpyridine (TS1) was developed through Diels-Alder reaction. Single crystal X-ray structure evidences the variations in dihedral angles between the fluoranthene and the phenyl unit responsible for development of non-coplanar interactions and stabilized by a wave-like molecular packing in the crystal lattice with weak π-π interaction of 4.125 Å. The peripheral terpyridine of TS1 endows an efficient binding with multiple metal ions by colorimetric and fluorometric methods. TS1 exhibits a ratiometric fluorescence response from sky blue to yellow colour upon the addition of Zn2+ ions with a limit of detection (LOD) of 0.05 ppm. The other metal ions such as Cu2+, Co2+ and Fe2+ demonstrate fluorescence quenching behaviour with LODs of 0.1, 0.3 and 0.7 ppm, respectively. The intramolecular charge transfer (ICT) shows the variation in TS1 emission behaviour upon metal ions interaction and quantitatively discriminates the metal ion concentrations. TS1 conferred a visual colorimetric change from colourless to magenta, enabling naked-eye detection of Fe2+ and showing clear discrimination between Fe2+ and Fe3+ ions for the real-time water samples. Furthermore, we have investigated the effect of TS1 in Zebrafish larvae/embryos and cytotoxicity in human urinary tract transitional cell carcinoma cells (UM-UC-3).

Nanocomposite Based on HA/PVTMS/Cl2FeH8O4 as a Gas and Temperature Sensor.

In this paper, a novel nanocrystalline composite material of hydroxyapatite (HA)/polyvinyltrimethoxysilane (PVTMS)/iron(II)chloride tetrahydrate (Cl2FeH8-O4) with hexagonal structure is proposed for the fabrication of a gas/temperature sensor. Taking into account the sensitivity of HA to high temperatures, to prevent the collapse and breakdown of bonds and the leakage of volatiles without damaging the composite structure, a freeze-drying machine is designed and fabricated. X-ray diffraction, FTIR, SEM, EDAX, TEM, absorption and photoluminescence analyses of composite are studied. XRD is used to confirm the material structure and the crystallite size of the composite is calculated by the Monshi-Scherrer method, and a value of 81.60 ± 0.06 nm is obtained. The influence of the oxygen environment on the absorption and photoluminescence measurements of the composite and the influence of vaporized ethanol, N2 and CO on the SiO2/composite/Ag sensor device are investigated. The sensor with a 30 nm-thick layer of composite shows the highest response to vaporized ethanol, N2 and ambient CO. Overall, the composite and sensor exhibit a good selectivity to oxygen, vaporized ethanol, N2 and CO environments.

Effects of 5 wt.% Polycaprolactone, Polyhydroxybutyrate and Polyvinyltrimethoxysilane on the Properties of Ag/Zn/Mg Alloy.

Mg-based alloys have several suitable properties for biomaterials, but they have major problems of being less antibacterial and have a low mechanical strength. To solve these problems, a new combination of Ag/Zn/Mg was prepared in this study, where the presence of Zn and Ag can help to increase the bioactivity. The use of 5 wt.% polymers consisting of PolyCaproLactone (PCL), PolyHydroxyButyrate (PHB) and PolyVinylTriMethoxySilane (PVTMS) is also investigated. DSC, XRD, TEM, FTIR, SEM, and EDAX analysis, as well as mechanical and bioactive behavior, were investigated to characterize the prepared composites. In the comparison, the best behavior was found when PHB was used. The results show that the strength values ranged from ~201 to 261 MPa.

Biocompatible Piezoelectric PVDF/HA/AgNO3 Thin Film Prepared by the Solvent Casting Method.

In this study, new composites based on polyvinylidene fluoride (PVDF) were ornamented and prepared with hydroxyapatite (HA) and silver nitride (AgNO3). Taking into account the polarity of the solvent dimethyl sulfoxide, this solvent was used to disperse the particles. The aim of using DMSO was to create amorphous phases and the strong dipoles of the C-F bond to reduce the energy barrier and improve the electrical properties. The PVDF played the role of matrix in HA, and AgNO3 was used as reinforcing elements. X-ray diffraction of the samples directly showed the amorphous phase and mixed amorphous and crystalline phases when all three materials were used simultaneously for preparing the composite. The scanning electron microscopy (SEM) images of the samples confirmed the role of PVDF, HA, and AgNO3. Furthermore, the energy dispersive X-ray (EDX) analysis was performed and proved that the HA structure did not change when the ratio of CaP was equal to the ratio of natural HA. The electrical properties were investigated, and the amount of energy ranged from 56.50 to 125.20 mV. The final results showed that a designed device consisting of an active layer made of 0.1 g HA:0.5 g PVDF showed the highest energy barrier, the highest polarity, and surface energy, thus proving its relevance as potential material for energy harvesting applications.

New Approach for Preparing In Vitro Bioactive Scaffold Consisted of Ag-Doped Hydroxyapatite + Polyvinyltrimethoxysilane.

Recently, researchers have focused on the biocompatibility and mechanical properties of highly porous structures of biomaterials products. Porous composites are a new category of bioengineering that possess excellent functional and structural properties. In this study, the physical and mechanical properties of prepared doped silver (Ag)-hydroxyapatite (HA) by the mechanochemical and spark plasma sintering (SPS) methods were investigated. The influence of dopant on phase formation, structural properties, mechanical properties and morphological characteristics was investigated. Furthermore, in this case, as a new approach to produce a porous scaffold with an average size of >100 µm, the hair band was used as a mold. According to the Monshi-Scherrer method, the crystal size of scaffold was calculated 38 ± 2 nm and this value was in the good agreement with average value from transmission electron microscopy (TEM) analysis. In addition, the stress-strain compression test of scaffold was considered, and the maximum value of compressive strength was recorded ~15.71 MPa. Taking into account the XRD, TEM, Fourier-transform infrared (FTIR), scanning electron microscope (SEM) and energy dispersive X-Ray analysis (EDAX) analysis, the prepared scaffold was bioactive and the effects of doped Ag-HA and the use of polyvinyltrimethoxysilane (PVTMS) as an additive were desirable. The results showed that the effect of thermal treatment on composed of Ag and HA were impressive while no change in transformation was observed at 850 °C. In addition, PVTMS plays an important role as an additive for preventing the decomposition and creating open-microporous in the scaffold that these porosities can be helpful for increasing bioactivity.

X-ray Diffraction Analysis and Williamson-Hall Method in USDM Model for Estimating More Accurate Values of Stress-Strain of Unit Cell and Super Cells (2 × 2 × 2) of Hydroxyapatite, Confirmed by Ultrasonic Pulse-Echo Test.

Taking into account X-ray diffraction, one of the well-known methods for calculating the stress-strain of crystals is Williamson-Hall (W-H). The W-H method has three models, namely (1) Uniform deformation model (UDM); (2) Uniform stress deformation model (USDM); and (3) Uniform deformation energy density model (UDEDM). The USDM and UDEDM models are directly related to the modulus of elasticity (E). Young's modulus is a key parameter in engineering design and materials development. Young's modulus is considered in USDM and UDEDM models, but in all previous studies, researchers used the average values of Young's modulus or they calculated Young's modulus only for a sharp peak of an XRD pattern or they extracted Young's modulus from the literature. Therefore, these values are not representative of all peaks derived from X-ray diffraction; as a result, these values are not estimated with high accuracy. Nevertheless, in the current study, the W-H method is used considering the all diffracted planes of the unit cell and super cells (2 × 2 × 2) of Hydroxyapatite (HA), and a new method with the high accuracy of the W-H method in the USDM model is presented to calculate stress (σ) and strain (ε). The accounting for the planar density of atoms is the novelty of this work. Furthermore, the ultrasonic pulse-echo test is performed for the validation of the novelty assumptions.

Relationship between Young's Modulus and Planar Density of Unit Cell, Super Cells (2 × 2 × 2), Symmetry Cells of Perovskite (CaTiO3) Lattice.

Calcium titanate-CaTiO3 (perovskite) has been used in various industrial applications due to its dopant/doping mechanisms. Manipulation of defective grain boundaries in the structure of perovskite is essential to maximize mechanical properties and stability; therefore, the structure of perovskite has attracted attention, because without fully understanding the perovskite structure and diffracted planes, dopant/doping mechanisms cannot be understood. In this study, the areas and locations of atoms and diffracted planes were designed and investigated. In this research, the relationship between Young's modulus and planar density of unit cell, super cells (2 × 2 × 2) and symmetry cells of nano CaTiO3 is investigated. Elastic constant, elastic compliance and Young's modulus value were recorded with the ultrasonic pulse-echo technique. The results were C11 = 330.89 GPa, C12 = 93.03 GPa, C44 = 94.91 GPa and E = 153.87 GPa respectively. Young's modulus values of CaTiO3 extracted by planar density were calculated 162.62 GPa, 151.71 GPa and 152.21 GPa for unit cell, super cells (2 × 2 × 2) and symmetry cells, respectively. Young's modulus value extracted by planar density of symmetry cells was in good agreement with Young's modulus value measured via ultrasonic pulse-echo.

Biologically Compatible Lead-Free Piezoelectric Composite for Acoustophoresis Based Particle Manipulation Techniques.

This research paper is concentrated on the design of biologically compatible lead-free piezoelectric composites which may eventually replace traditional lead zirconium titanate (PZT) in micromechanical fluidics, the predominantly used ferroelectric material today. Thus, a lead-free barium-calcium zirconate titanate (BCZT) composite was synthesized, its crystalline structure and size, surface morphology, chemical, and piezoelectric properties were analyzed, together with the investigations done in variation of composite thin film thickness and its effect on the element properties. Four elements with different thicknesses of BCZT layers were fabricated and investigated in order to design a functional acoustophoresis micromechanical fluidic element, based on bulk acoustic generation for particle control technologies. Main methods used in this research were as follows: FTIR and XRD for evaluation of chemical and phase composition; SEM-for surface morphology; wettability measurements were used for surface free energy evaluation; a laser triangular sensing system-for evaluation of piezoelectric properties. XRD results allowed calculating the average crystallite size, which was 65.68 Å3 confirming the formation of BCZT nanoparticles. SEM micrographs results showed that BCZT thin films have some porosities on the surface with grain size ranging from 0.2 to 7.2 µm. Measurements of wettability showed that thin film surfaces are partially wetting and hydrophilic, with high degree of wettability and strong solid/liquid interactions for liquids. The critical surface tension was calculated in the range from 20.05 to 27.20 mN/m. Finally, investigations of piezoelectric properties showed significant results of lead-free piezoelectric composite, i.e., under 5 N force impulse thin films generated from 76 mV up to 782 mV voltages. Moreover, an experimental analysis showed that a designed lead-free BCZT element creates bulk acoustic waves and allows manipulating bio particles in this fluidic system.

Measurement Modulus of Elasticity Related to the Atomic Density of Planes in Unit Cell of Crystal Lattices.

Young's modulus (E) is one of the most important parameters in the mechanical properties of solid materials. Young's modulus is proportional to the stress and strain values. There are several experimental and theoretical methods for gaining Young's modulus values, such as stress-strain curves in compression and tensile tests, electromagnetic-acoustic resonance, ultrasonic pulse echo and density functional theory (DFT) in different basis sets. Apparently, preparing specimens for measuring Young's modulus through the experimental methods is not convenient and it is time-consuming. In addition, for calculating Young's modulus values by software, presumptions of data and structures are needed. Therefore, this new method for gaining the Young's modulus values of crystalline materials is presented. Herein, the new method for calculating Young's modulus of crystalline materials is extracted by X-ray diffraction. In this study, Young's modulus values were gained through the arbitrary planes such as random (hkl) in the research. In this study, calculation of Young's modulus through the relationship between elastic compliances, geometry of the crystal lattice and the planar density of each plane is obtained by X-ray diffraction. Sodium chloride (NaCl) with crystal lattices of FCC was selected as the example. The X-ray diffraction, elastic stiffness constant and elastic compliances values have been chosen by the X'Pert software, literature and experimental measurements, respectively. The elastic stiffness constant and Young's modulus of NaCl were measured by the ultrasonic technique and, finally, the results were in good agreement with the new method of this study. The aim of the modified Williamson-Hall (W-H) method in the uniform stress deformation model (USDM) utilized in this paper is to provide a new approach of using the W-H equation, so that a least squares technique can be applied to minimize the sources of errors.

Comparing Methods for Calculating Nano Crystal Size of Natural Hydroxyapatite Using X-Ray Diffraction.

We report on a comparison of methods based on XRD patterns for calculating crystal size. In this case, XRD peaks were extracted from hydroxyapatite obtained from cow, pig, and chicken bones. Hydroxyapatite was synthesized through the thermal treatment of natural bones at 950 °C. XRD patterns were selected by adjustment of X-Pert software for each method and for calculating the size of the crystals. Methods consisted of Scherrer (three models), Monshi-Scherrer, three models of Williamson-Hall (namely the Uniform Deformation Model (UDM), the Uniform Stress Deformation Model (USDM), and the Uniform Deformation Energy Density Model (UDEDM)), Halder-Wanger (H-W), and the Size Strain Plot Method (SSP). These methods have been used and compared together. The sizes of crystallites obtained by the XRD patterns in each method for hydroxyapatite from cow, pig, and chicken were 1371, 457, and 196 nm in the Scherrer method when considering all of the available peaks together (straight line model). A new model (straight line passing the origin) gave 60, 60, and 53 nm, which shows much improvement. The average model gave 56, 58, and 52 nm, for each of the three approaches, respectively, for cow, pig, and chicken. The Monshi-Scherrer method gave 60, 60, and 57 nm. Values of 56, 62, and 65 nm were given by the UDM method. The values calculated by the USDM method were 60, 62, and 62 nm. The values of 62, 62, and 65 nm were given by the UDEDM method for cow, pig, and chicken, respectively. Furthermore, the crystal size value was 4 nm for all samples in the H-W method. Values were also calculated as 43, 62, and 57 nm in the SSP method for cow, pig, and chicken tandemly. According to the comparison of values in each method, the Scherrer method (straight line model) for considering all peaks led to unreasonable values. Nevertheless, other values were in the acceptable range, similar to the reported values in the literature. Experimental analyses, such as specific surface area by gas adsorption (Brunauer-Emmett-Teller (BET)) and Transmission Electron Microscopy (TEM), were utilized. In the final comparison, parameters of accuracy, ease of calculations, having a check point for the researcher, and difference between the obtained values and experimental analysis by BET and TEM were considered. The Monshi-Scherrer method provided ease of calculation and a decrease in errors by applying least squares to the linear plot. There is a check point for this line that the slope must not be far from one. Then, the intercept gives the most accurate crystal size. In this study, the setup of values for BET (56, 52, and 49 nm) was also similar to the Monshi-Scherrer method and the use of it in research studies of nanotechnology is advised.

Towards blue AIE/AIEE: Synthesis and Applications in OLEDs of Tetra-/Triphenylethenyl Substituted 9,9-Dimethylacridine Derivatives.

Aiming to design blue fluorescent emitters with high photoluminescence quantum yields in solid-state, nitrogen-containing heteroaromatic 9,9-dimethylacridine was refined by tetraphenylethene and triphenylethene. Six tetra-/triphenylethene-substituted 9,9-dimethylacridines were synthesized by the Buchwald-Hartwig method with relatively high yields. Showing effects of substitution patterns, all emitters demonstrated high fluorescence quantum yields of 26-53% in non-doped films and 52-88% in doped films due to the aggregation induced/enhanced emission (AIE/AIEE) phenomena. In solid-state, the emitters emitted blue (451-481 nm) without doping and deep-blue (438-445 nm) with doping while greenish-yellow emission was detected for two compounds with additionally attached cyano-groups. The ionization potentials of the derivatives were found to be in the relatively wide range of 5.43-5.81 eV since cyano-groups were used in their design. Possible applications of the emitters were demonstrated in non-doped and doped organic light-emitting diodes with up to 2.3 % external quantum efficiencies for simple fluorescent devices. In the best case, deep-blue electroluminescence with chromaticity coordinates of (0.16, 0.10) was close to blue color standard (0.14, 0.08) of the National Television System Committee.