Related papers: Structure and Bonding in Amorphous Red Phosphorus
We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phosphorene is extraordinarily bendable, enabling the accommodation…
Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides and nitrides. As a consequence, experimental development and…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
An incommensurate modulated structure was found recently in a light group V element phosphorous in the phase P-IV stable in the pressure range 107-137 GPa. We consider configurations of the Brillouin zone and Fermi sphere within a…
By performing \emph{ab initio} calculations for one- to four-layer black phosphorus within the $GW$ approximation, we obtain a significant difference in the band gap ($\sim$1.5 eV), which is in line with recent experimental data. The…
Amphiphilic polymer co-networks (APCNs) provide a large toolbox for tuning coatings important for applications such as bio-interfaces. Therefore, we investigate the influence of network composition and environmental conditions on the…
The method of mathematical modeling was used for the calculation of the structural, electronic, phonon, and other characteristics of various normal phases of phosphorus hydrides with stoichiometry PHk. It was shown that the di-phosphine may…
The lighter group-V element phosphorus forms the As-type (hR2) structure under pressure, above 5 GPa, and at 10 GPa transforms to the simple cubic structure (cP1), similar to arsenic. Despite of its low packing density, the simple cubic…
Relaxor ferroelectrics have been a focus of intense attention due to their anomalous dielectric characteristics, diffuse phase transitions, and strong piezoelectricity. Understanding the structure and dynamics of relaxors has been one of…
The performance of phosphorus-based lubricant additives is governed by their adsorption, stability, and reactivity at the metal interface. In this study, we investigate the adsorption behavior and tribochemical stability of three additives:…
The paper is an excursus on potential acid-base adducts formed by an unsaturated main group or transition metal species and P atoms of phosphorene (P n ), which derives from the black phosphorus exfoliation. Various possibilities of…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
The central question in the field of 2D materials is how a material behaves when it is patterned at nanometer scale with different edge geometries. Due to the anisotropy inherent in the puckered structure, black phosphorene nanostructures…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
The van der Waals heterostructures of allotropes of phosphorene (${\alpha}$- and $\beta-P$) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory. The semiconducting…
In the In recent times, the research community has explored diverse structures and novel fabrication methods for amorphous solids. This work investigates structural trends among different classes of amorphous materials to identify universal…
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…
Edge-induced gap states in finite phosphorene layers are examined using analytical models and density functional theory. The nature of such gap states depends on the direction of the cut. Armchair nanoribbons are insulating, whereas…
Electronic structure and cohesive properties of metastable hexagonal AgB_{2} and silver-deficient borides Ag_{0.875}B_{2} and Ag_{0.750}B_{2} were investigated by means of the projected augmented wave method in the framework of the density…