Two-dimensional Janus XSTe (X = B, Al) monolayers: the effect of surface selectivity and adsorption of small gas molecules on electronic and optical properties.

This investigation delves into the adsorption characteristics of CO, NO, NO, NH, and O on two-dimensional (2D) Janus group-III materials, specifically AlXY and BXY. The examination covers adsorption energies and heights, diverse adsorption sites, and molecular orientations. Employing first-principles analysis, a comprehensive assessment of structural, electronic, and optical properties is conducted.

Easy-axis rotation in ferromagnetic monolayer CrN induced by fluorine and chlorine functionalization.

On the basis of first-principles calculations, we investigate the absorption of fluorine and chlorine on ferromagnetic monolayer CrN focusing on the mechanism of spin reorientation. We use density functional theory in combination with the spin Hamiltonian approach to study the electronic and magnetic properties of monolayer CrN upon single-side adsorption of F and Cl atoms. While the electronic structure of ferromagnetic CrN remains half-metallic after functionalization, its preferred axis of magnetization is rotated toward the in-plane direction due to the orbital moment suppression.

An analysis of Schottky barrier in silicene/GaSeS heterostructures by employing electric field and strain.

Two-dimensional materials are leading the way in nanodevice applications thanks to their various advantages. Although two-dimensional materials show promise for many applications, they have certain limitations. In the last decade, the increasing demand for the applications of novel two-dimensional materials has accelerated heterostructure studies in this field.

The electronic, half-metallic, and magnetic properties of CaCrS ternary alloys: Insights from the first-principle calculations.

The electronic, structural, and magnetic characteristics of Cr atom substituting Ca atom in rocksalt CaS have been investigated within the formalism of (GGA + PBE) and PBE with Hubbard correction (GGA + U). Our findings point out that the ternary alloys are dynamically stable depending on the obtained results of elastic constants. For structural properties, it is clear that the lattice constants decrease and bulk modulus increases with increasing concentration of chromium impurity.

Electronic structure and optical properties of novel monolayer gallium nitride and boron phosphide heterobilayers.

Motivated by the increasing number of studies on optoelectronic applications of van der Waals (vdW) heterostructures, we have investigated the electronic and optical properties of monolayer gallium nitride (MGaN) and boron phosphide (MBP) heterobilayers by using first-principle calculations based on density functional theory. We have ensured the dynamical stability of the structures by considering their binding energies and phonon spectra. We show that the magnitude and status (direct or indirect) of the band gap are strongly dependent on the stacking pattern of the heterobilayers.

The effect of strain and functionalization on the optical properties of borophene.

Following its synthesis, borophene has drawn noticeable attention due to its remarkable intrinsic properties. Understanding and modifying these properties are crucial for implementation of borophene in high-technological applications. In this study, we employed ab initio techniques to examine the variation of the optoelectronic properties of buckled borophene by strain and surface functionalization.

Electronic and optical properties of boron phosphide/blue phosphorus heterostructures.

The van der Waals (vdW) heterostructures are emerging as promising structures for future possible optoelectronic devices. Motivated by the recent studies on vdW heterostructures with their fascinating physical properties, we investigate the electronic and optical properties of boron phosphide/blue phosphorus heterostructures in the framework of density functional theory (DFT) and tight-binding (TB) approximations. We analyze the variation of the energy band gap, the characteristics of the energy band diagram, charge redistribution by stacking and the electrostatic potential along the perpendicular direction.