In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while the zigzag nanoribbons are metallic. The band gaps of armchair nanoribbons decrease monotonically with increasing ribbon width. By passivating the edge phosph...

Based on the crystal structure prediction, we propose a new allotrope of phosphorene, ψ-phosphorene (ψ-P), with a porous structure, which is both thermally and dynamically stable in comparison with the previously reported allotropes. Due to its unique atom configuration, ψ-P has highly orientation-dependent mechanical properties and excellent flexibility. Calculations using the HSE functional p...

Phosphorene is emerging as an important two-dimensional semiconductor, but controlling the surface chemistry of phosphorene remains a significant challenge. Here, we show that controlled oxidation of phosphorene determines the composition and spatial distribution of the resulting oxide. We used X-ray photoemission spectroscopy to measure the binding energy shifts that accompany oxidation. We in...

We report the liquid exfoliation of black phosphorus in N-methyl-2-pyrrolidone to form few-layer phosphorene nanosheets.

Monolayer graphene, successfully isolated in 2004, is the firstmember of the class ofmaterials called twodimensional (2D) materials. Since then, 2D materials such as hexagonal boron nitride (h-BN), transition metal dichalcogenides (TMDs), silicene and phosphorene have been extensively investigated owing to their extraordinary mechanical, chemical, and physical properties. Furthermore, some of t...

Tremendous developments in the synthesis and understanding of two-dimensionalmaterials such as graphene, phosphorene, BN andMoS2 have spurred great interest in exploiting their heterostructures in devices. Here, we present a compact review of themodeling and simulation of stacked twodimensionalmaterials and devices. Particular emphasis is placed on the intriguing phenomena enabled by different ...

S3. Calculated formation energies as a function of Fermi level for the substitutional dopants in monolayer phosphorene.

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge...

Sodium-ion batteries have recently attracted significant attention as an alternative to lithium-ion batteries because sodium sources do not present the geopolitical issues that lithium sources might. Although recent reports on cathode materials for sodium-ion batteries have demonstrated performances comparable to their lithium-ion counterparts, the major scientific challenge for a competitive s...