Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS2 Transition-Metal Dichalcogenides: A DFT Approach.

Due to their outstanding properties for optoelectronic and versatile electronic applications, the atomically thin layers of transition-metal dichalcogenide (TMDC) materials have demonstrated a potential candidacy to succeed its analog silicon-based technology. Hence, the elucidation of the most important features of these materials is indispensable. In this study, we provide a theoretical elucidation of the structural, electronic, elastic, and optical characteristics of TMDCs. The study has been carried out by elucidating the material in its two particular forms, namely, bulk and two-dimensional (2D) layered (monolayer). The theoretical investigation was carried out within the framework of the density functional theory (DFT) method using first-principles calculations. The Perdew-Burke-Ernzerhof (PBE) variant of the generalized gradient approximation (GGA) scheme, as performed in the Quantum Espresso package, is used. Van der Waals density functional effects, involving the nonlocal correlation part from the rVV10 and vdW-DF2 methods, were treated to remedy the lack of the long-range vdW interaction. An illustration of the performance of both rVV10 and vdW-DF2 functionalities, with the popular PBE correlations, is elucidated. The Born stability criterion is employed to assess structural stability. The obtained results reveal an excellent stability of both systems. Furthermore, the theoretical results show that band-gap energy is in excellent agreement with experimental and theoretical data. Pugh's rule suggested that both the bulk and MoS2-2D layered systems are ductile materials. The refractive indices obtained herein are in good agreement with the available theoretical data. Moreover, the theoretical results obtained with the present approach demonstrate the ductility of both systems, namely, the bulk and the MoS2-2D layered. The results obtained herein hold promise for structural, elastic, and optical properties and pave the way for potential applications in electronic and optoelectronic devices.

Effects of compensating the temperature coefficient of frequency with the acoustic reflector layers on the overall performance of solidly mounted resonators.

Thin film acoustic wave resonator based devices require compensation of temperature coefficient of frequency (TCF) in many applications. This work presents the design and fabrication of temperature compensated solidly mounted resonators (SMRs). The characteristics of each material of the layered structure have an effect on the device TCF but depending on the relative position with respect to the piezoelectric material in the stack. The influence of material properties of the different layers composing the device on the TCF is discussed in detail. TCF behavior simulation is done with Mason's model and, to take into account the deterioration of overall performance due to the finite lateral size and shape of the resonator, we have used 2D and 3D finite element modelling of the resonators. The overall behavior of the device for external loads is predicted. SMRs are designed according to simulations and fabricated with different configurations to obtain TCF as near to zero as possible with an optimized response. Resonators are made by depositing Mo/AlN/Mo piezoelectric stacks on acoustic reflectors. As reflector materials, conductive W and insulating WOx films have been used as high acoustic impedance materials. SiO2 films are used as low acoustic impedance material.

Magnetic Properties of Polyvinyl Alcohol and Doxorubicine Loaded Iron Oxide Nanoparticles for Anticancer Drug Delivery Applications.

The current study emphasizes the synthesis of iron oxide nanoparticles (IONPs) and impact of hydrophilic polymer polyvinyl alcohol (PVA) coating concentration as well as anticancer drug doxorubicin (DOX) loading on saturation magnetization for target drug delivery applications. Iron oxide nanoparticles particles were synthesized by a reformed version of the co-precipitation method. The coating of polyvinyl alcohol along with doxorubicin loading was carried out by the physical immobilization method. X-ray diffraction confirmed the magnetite (Fe3O4) structure of particles that remained unchanged before and after polyvinyl alcohol coating and drug loading. Microstructure and morphological analysis was carried out by transmission electron microscopy revealing the formation of nanoparticles with an average size of 10 nm with slight variation after coating and drug loading. Transmission electron microscopy, energy dispersive, and Fourier transform infrared spectra further confirmed the conjugation of polymer and doxorubicin with iron oxide nanoparticles. The room temperature superparamagnetic behavior of polymer-coated and drug-loaded magnetite nanoparticles were studied by vibrating sample magnetometer. The variation in saturation magnetization after coating evaluated that a sufficient amount of polyvinyl alcohol would be 3 wt. % regarding the externally controlled movement of IONPs in blood under the influence of applied magnetic field for in-vivo target drug delivery.

Uptake and clearance analysis of Technetium99m labelled iron oxide nanoparticles in a rabbit brain.

Nanoparticles as solid colloidal particles are extensively studied and used as anticancer drug delivery agents because of their physical properties. This current research aims to prepare water base suspension of uncoated iron oxide nanoparticles and their biodistribution study to different organs, especially the brain, by using a single photon emission computed tomography gamma camera. The water-based suspension of iron oxide nanoparticles was synthesised by a reformed version of the co-precipitation method and labelled with Tc99m for intravenous injection. The nanoparticles were injected without surface modification. X-ray diffraction (XRD), energy dispersive spectrometry (EDS) and transmission electron microscope (TEM) techniques were used for characterisation. Peaks of XRD and EDS indicate that the particles are magnetite and exist in aqueous suspension. The average diameter of iron oxide nanoparticles without any surface coating determined by TEM is 10 nm. These particles are capable of evading the reticuloendothelial system and can cross the blood-brain barrier in the rabbit. The labelling efficiency of iron oxide nanoparticles labelled with Tc99m is 85%, which is good for the biodistribution study. The sufficient amount of iron oxide nanoparticles concentration in the brain as compared with the surrounding soft tissues and their long blood retention time indicates that the water-based suspension of iron oxide nanoparticles may be an option for drug delivery into the brain.