Related papers: Phosphorus Nanotubes from Chemical Cleavage

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…

In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations.…

The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…

Few-layered black phosphorus materials recently attract much attention due to its special electronic properties. As a Consequence, the nano-tube from a single-layer black phosphorus has been theoretically built. The corresponding electronic…

Contrary to recent reports, we show that the electronic properties of phosphorene nanotubes are surprisingly rich and much more complex than previously assumed. We find that all phosphorene nanotubes exhibit an intricate direct-to-indirect…

In this work, phosphorous-doped single-walled carbon nanotubes have been synthesized by the thermal decomposition of trimethylphosphine using a high-vacuum chemical vapor deposition method. Furthermore, a modified…

Phosphorene is a recently developed two-dimensional (2D) material that has attracted tremendous attention because of its unique anisotropic optical properties and quasi-one-dimensional (1D) excitons. We use first-principles calculations…

Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…

Elemental phosphorus nanostructures are notorious for a large number of allotropes, which limits their usefulness as semiconductors. To limit this structural diversity, we synthesize selectively quasi-1D phosphorus nanostructures inside…

Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…

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…

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…

Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-ing in a-P from first principles, combining machine-learning…

Nanomaterials hold much promise for biological applications, but they require appropriate functionalization to provide biocompatibility in biological environments. For non-covalent functionalization with biocompatible polymers, the polymer…

Boron (B)/phosphorus (P) doped single wall carbon nanotubes (B-PSWNTs) are studied by using the First- Principle method based on density function theory (DFT). Mayer bond order, band structure, electrons density and density of states are…

Black phosphorus (P), a layered material that can be isolated down to individual 2D crystalline sheets, exhibits highly anisotropic mechanical properties due to its corrugated crystal structure in each atomic layer, which are intriguing for…

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…

Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…

Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…

Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…