Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons.

Enhancing the thermoelectric performance in engineered graphene nanoribbons is used to produce thermoelectric nanodevices, which are important in many applications. By using a chemical doping method, armchair graphene nanoribbons (AGNRs) can have thermoelectric properties that are tunable. We predicted that changing the number and geometrical pattern of zinc oxide (ZnO) dimers in an AGNR can engineer thermoelectric properties, so we used density functional-based tight binding (DFTB) combined with the non-equilibrium Green's function (NEGF) to investigate the geometric, electronic, and thermoelectric properties of the AGNR with and without various dopants of ZnO dimers. With three forms of ZnO dimers, ortho, meta, and para dimers, different concentration ratios of Zn and O atoms are used. Our results indicate that the electronic features of AGNR are influenced not only by the concentrations of ZnO dimers but also by the geometrical pattern of ZnO dimers in the AGNR. These results are helpful in better understanding the effect of chemical doping on the transport properties of AGNRs and in motivating nanodevices to improve their thermoelectric performance.

Green synthesis and characterization of silver nanoparticles for reducing the damage to sperm parameters in diabetic compared to metformin.

The present study used physics to synthesize silver nanoparticles using aqueous extract of fresh garlic as reducing and as a stabilizing agent silver nitrate solution. This method has proven to be environmentally friendly and safe for the synthesis of stable silver nanoparticles. The acquisition of silver nanoparticles was confirmed by optical detection, that is, by changing the color of the liquid to transparent orange and then blackish brown. Then, the characterization was confirmed using other assays. In this study, it was found that the absorption peak of silver nanoparticles was at a wavelength of 420 nm and the particle size ranged between [50-350] nm. The surface roughness of silver oxide/silver nanoparticles was 9.32 nm with an average square roughness of 21.19 nm, and the energy dispersive spectra showed that the absorption peak was in the region of 3 keV, indicating that the nanoparticles contained crystalline silver. In this study, the stability of the silver nanoparticles was good, as ZP reached (- 19.5). The results confirm that the conductivity increases with the increase in frequency due to the high energy of the photons, which causes the electrons to vibrate in the energy levels and thus increase the energy in the mitochondria and increase the movement of sperm in the Diabetic mice treated with doses of silver nanoparticles. The toxic effect of silver nanoparticles has been evaluated in other studies, in addition to evaluating antioxidants, antifungals, treating cancer cells, regulating cholesterol levels, the effect of these nanoparticles on sex cells in pregnant female mice, heart tension, and many other tests. In this study, the activities and efficacy of silver nanoparticles on sperms were determined in male mice with diabetes caused by STZ, and the treatment period was long (35 days) so that the evaluation period was a complete life cycle of male sex cells and within a long period of time and at an average nano size. This has not been studied in other previous studies. The results indicate that the biosynthesis of silver nanoparticles using garlic plant led to positive results on sperm treatments by contributing to an increase in the number of sperm with reactivation and a decrease in abnormalities in addition to a decrease in mortality due to diabetes. This is evidence that the synthesis of silver nanoparticles using garlic plant size (50-350 nm) can treat impotence and be used in the future in the treatment of many diseases without side effects.

Synthesis, characterization, and the influence of energy of irradiation on optical properties of ZnO nanostructures.

Zinc oxide nanoparticles (NPs) are synthesized by the sol-gel method for optoelectronics, photonic, and medical applications. The as-synthesized NPs are irradiated with lasers with wavelengths of 1064 nm and 532 nm in an attempt to improve the particles' structural and functional properties. The NPs are characterized by means of X-ray diffraction, scanning and transmission electron microscopy techniques, atomic force microscopy, and ultraviolet-visible spectroscopy. The structural analysis shows that the particles have a polycrystalline hexagonal structure of the space group (P63mc). The average crystallite size of nanoparticles varies in the range of 13-15 nm after and before irradiation by a laser beam. The morphological characterization revealed the formation of agglomerates of NPs in the range of 42-46 nm A shift is observed in the absorption spectra after irradiation with a laser beam. This shift is due to the effect of irradiation on the sample's electronic structure. This effect is confirmed by a decrease in the bandgap energy. The optical parameters are also deduced and discussed. The irradiation of ZnO nanoparticles by laser beams of wavelength 1064 nm and 532 nm decreases the size of the crystallites which increases their antibacterial activity. The biological activity of the NPS and in improving the efficacy of antibiotics are tested and analyzed. Results emphasized the positive role of ZnO-NPs in the above-mentioned application.

Molecular structure, vibrational spectra and nonlinear optical properties of 2,5-dimethylanilinium chloride monohydrate: a density functional theory approach.

Single crystals of 2,5-dimethylanilinim chloride monohydrate were grown by slow evaporation at room temperature and were characterized by X-ray powder diffraction study to confirm the crystalline nature of the synthesized compound. The optimized molecular structure, vibrational spectra and the optical properties were calculated by the density functional theory (DFT) method using the B3LYP function with the 6-31G(d,p) basis set. Simulation of infrared and Raman spectra led to excellent overall agreement with the observed spectral patterns. The complete assignments of the vibrational spectra were carried out with the aid of potential energy distribution (PED). The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis leading to high nonlinear optical (NLO) activity. The lowering in the HOMO and LUMO energy gap explains the eventual charge transfer interactions that take place within the molecules.