Related papers: Phosphorene Edge Reconstruction by Self-Rolling
Zigzag nanoribbons of monolayer graphene-like two-dimensional materials host spontaneous edge magnetism at the zigzag terminations, whose configuration controls the band gap. In this article, the edge magnetism of zigzag nanoribbons of…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. In this work, strain effect on the electronic band structure of phosphorene was studied using first…
Using density functional tight-binding method, we studied the elastic properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nano tubes (PNTs) under uniaxial tensile strain. We found that the deformation and…
The study of topological states in electronic structures, which allows robust transport properties against impurities and defects, has been recently extended to the realm of elasticity. This work shows that nontrivial topological flexural…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
Controlled syntheses in nanoscale structures should be expected and phosphorous nanotubes with predefined chiralities are important in electronic devices with tunable bandgap. Here, incorporating molecular dynamics simulations with…
We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially)…
We theoretically study emergent edge/corner localized states in monolayer black phosphorene. Using the tight-binding model based on the density functional theory, we find that the multi-orbital band structure due to the non-planar puckered…
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…
An extraordinary low vacuum barrier height of 2.30 eV has been found on the zigzag-edge of graphene terminated with the secondary amine via the ab initio calculation. This edge structure has a flat band of edge states attached to the gamma…
In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…
The remarkable properties of layered materials such as MoS2 strongly depend on their dimensionality. Beyond manipulating their dimensions, it has been predicted that the electronic properties of MoS2 can also be tailored by carefully…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
Quantum confinement and interference often generate exotic properties in nanostructures. One recent highlight is the experimental indication of a magnetic phase transition in zigzag-edged graphene nanoribbons at the critical ribbon width of…
Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…
In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…
We have identified an unusually stable helical coil allotrope of phosphorus. Our ab initio Density Functional Theory calculations indicate that the uncoiled, isolated straight 1D chain is equally stable as a monolayer of black phosphorus…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
We critically discuss the stability of edge states and edge magnetism in zigzag edge graphene nanoribbons (ZGNRs). We point out that magnetic edge states might not exist in real systems, and show that there are at least three very natural…