Adsorption behavior of different cresols on bismuthene: a DFT study.

Phenolic compounds present in wastewater were utilized for first-principle calculations based on DFT to observe adsorption effects. Results indicate that bismuthene exhibits different adsorption characteristics for different compounds. Following the adsorption process, the aromatic ring remains in the same plane, while CH3 and OH groups move upward, causing slight changes in the molecules' overall position. The calculated results show that bisphenol A has the least atomic distance (4.00 Å) from the bismuthene surface and the highest adsorption energy value (12.8509 eV), indicating the stability and smoothness of the adsorption process. The electronic properties results reveal that phenolic compounds exhibit overlapping peaks at a distance from the Fermi level, describing the stability of the adsorption system. Additionally, the charge transfer results mirror the adsorption energy calculation results, showing that the bisphenol A adsorption system accepts a greater amount of (-0.116e) charge from the bismuthene surface, demonstrating a strong adsorption effect.

A DFT study on a borophene/boron nitride interface for its application as an electrode.

In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory. Borophene is an excellent two-dimensional (2D) anode material that offers high charging capacity and a low energy barrier, but it suffers from stability issues when it is used in its free-standing form. The findings of this work indicate that the thermal and mechanical stabilities of the borophene epilayer are notably increased by preparing its interface with a boron nitride substrate. The electronic properties of the lithiated and delithiated interface exhibited metallic behavior, whereas the mechanical stiffness of the interface increased three times when compared with that of the pristine borophene. The thermal stability was calculated by molecular dynamics and indicated a six times increase in its value for the interface. The interface exhibited a specific charging capacity of 1698 mA h g-1, which is higher than that of bare borophene and several other 2D materials. Furthermore, nudged elastic band (NEB) calculations indicated a low energy barrier to diffusion of Li in the interface. These advantages of the B/BN interface make it an excellent choice as an anode material for LIBs.

Efficient biosensing through 1D silver nanostructured devices using plasmonic effect.

The current work explores the excitation of surface plasmon polaritons (SPPs) on a one dimensional (1D) silver nano-grating device, simulated on glass substrate, which can sense a very small change in the refractive index of an analyte adjacent to it. The most recent modeling technique finite element analysis is applied in this work by using a COMSOL RF module. The models of 1D grating devices of different slit widths with fixed periodicity and film thickness are simulated. The data is collected and then used to study higher refractive index unit per nanometer (RIU/nm) as well as the effect of the widths of the slits on the RIU. A number of investigations are done by the simulated data, like a dip in the transmission spectra of p-polarized light. This dip is due to SPP resonance with the variation of slit width. Furthermore, the most fascinating part of the research is the COMSOL modeling that provides an opportunity to look into factors affecting higher RIU/nm, while visualizing the cross-sectional view of the grating device and strong electric field enhancement at the surface of the metallic device. When the slit width is almost equal to half of the periodicity of the grating device, SPP resonance increases and it is at maximum for the slit width equal to two-thirds of the periodicity, because the coupling efficiency is at maximum.