相关论文: The interaction between phosphorene oxide and the …
Effective control of interlayer interactions is a key element in modifying the properties of van der Waals heterostructures and the next step toward their practical applications. Focusing on the phosphorene-WSe$_2$ heterostructure, we…
Intralayer deformation in van der Waals (vdW) heterostructures is generally assumed to be negligible due to the weak nature of the interactions between the layers, especially when the interfaces are found incoherent. In the present work,…
Ferromagnetic contacts are widely used to inject spin polarized currents into non-magnetic materials such as semiconductors or 2-dimensional materials like graphene. In these systems, oxidation of the ferromagnetic materials poses an…
Phosphorus related species are not known to be as omnipresent in space as hydrogen, carbon, nitrogen, oxygen, and sulfur-bearing species. Astronomers spotted very few P-bearing molecules in the interstellar medium and circumstellar…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are…
The interplay between dimensionality and anisotropicity leads to intriguing optoelectronic properties and exciton dynamics in low dimensional semiconductors. In this study we use nanostructured phosphorene as a prototypical example to…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…
Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs),…
In this paper, a new heterostructure based on the hybridization of graphene-LiF layers with a nonlinear material is introduced and studied. The numerical results are depicted and discussed in detail. A high value of FOM (FOM=24.5) at the…
Nanoparticles coated with hydrophilic polymers often show a reduction in unspecific interactions with the biological environment, which improves their biocompatibility. The molecular determinants of this reduction are not very well…
The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the…
The relatively low thermal conductivity of biodegradable polylactic acid (PLA) has limited its applications in various fields. To address this issue, the incorporation of nanofillers, such as boron nitride nanosheets (BNNSs), has emerged as…
Molybdenum disulfide (MoS$_2$) attracts attention as a high efficient and low cost photocatalyst for hydrogen production, but suffers from low conductance and high recombination rate of photo-generated charge carriers. In this work, we…
Basic understanding of biological membranes is of paramount importance as these membranes comprise the very building blocks of life itself. Cells depend in their function on a range of properties of the membrane, which are important for the…
Few layer black phosphorus is a new two-dimensional material which is of great interest for applications, mainly in electronics. However, its lack of stability severely limits our ability to synthesise and process this material. Here we…
Oxygen, invariably present in a normal working environment, is a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy…
We investigate, using first-principles methods and effective-model simulations, the spin-orbit coupling proximity effects in a bilayer heterostructure comprising phosphorene and WSe$_2$ monolayers. We specifically analyze holes in…