Related papers: Atomically Sharp, Closed Bilayer Phosphorene Edges…

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…

Edge termination plays a vital role in determining the properties of 2D materials. By performing compelling ab initio simulations, a lowest-energy U-edge [ZZ(U)] reconstruction is revealed in the bilayer phosphorene. Such reconstruction…

Black phosphorus (BP) has recently emerged as an alternative 2D semiconductor owing to its fascinating electronic properties such as tunable bandgap and high charge carrier mobility. The structural investigation of few-layer BP, such as…

Phosphorene, a monolayer of black phosphorus (BP), is an elemental two-dimensional material with interesting physical properties, such as high charge carrier mobility and exotic anisotropic in-plane properties. To fundamentally understand…

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 atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer…

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…

Exfoliated black phosphorus has recently emerged as a new two-dimensional crystal that, due to its peculiar and anisotropic crystalline and electronic band structures, may have potentially important applications in electronics,…

We theoretically investigate the thermoelectric properties of zigzag bilayer phosphorene nanoribbons (ZBPNR). We first, draw an analogy between the extended Su-Schrieffer-Heeger (SSH) ladder and ZBPNR edge states and obtain their…

Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…

Zigzag phosphorene nanoribbons are metallic owing to the edge states, whose energies are inside the gap and far from the bulk bands. We show that -- through electrical manipulation of edge states -- electron propagation can be restricted to…

Edge structures are highly relevant to the electronic, magnetic and catalytic properties of two-dimensional (2D) transition metal dichalcogenides (TMDs) and their one dimensional (1D) counterpart, i.e., nanoribbons, which should be…

Using a simple LCAO model by Harrison, we have qualitatively studied the edge state of bilayer phosphorene, which is a unit structure of the layered crystal of black phosphorus. This model successfully reproduces the isolated edge state in…

Atomic-scale engineering typically involves bottom-up approaches, leveraging parameters such as temperature, partial pressures, and chemical affinity to promote spontaneous arrangement of atoms. These parameters are applied globally,…

Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications with its layer-number-dependant direct band gap and strongly…

Planar reconstruction patterns at the zigzag and armchair edges of graphene were investigated with density functional theory. It was unexpectedly found that the zigzag edge is metastable and a planar reconstruction spontaneously takes place…

Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…

Two dimensional few-layer black phosphorus crystal structures have recently fabricated and demonstrated great potential in applications of electronics. In this work, we employed first principles density functional theory calculations to…

Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here we…

The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…