In this article, the disclinated modifications of two-dimensional phosphorene crystals are modelled. The modelling technique explores crystal lattices graphenes known as pseudo-graphenes to form a family materials sharing same lattice structure and symmetry. To design phosphorenes Ph5-7v1 Ph5‑6‑7v2, structures G5-7v1 G5‑6‑7v2 chosen reference ones, respectively. Optimization procedure done with...

This work reviews the current progress of tight-binding methods and the recent edge-modified mean-field Hubbard model. Undercoordinated atoms (atoms not fully coordinated) exist at a high rate in nanomaterials with their impact overlooked. A quantum theory was proposed to calculate electronic structure of nanomaterials by incorporating bond order-length-strength (BOLS) correlation to mean-field...

We investigate theoretically the Landau levels (LLs) and magneto-transport properties of phosphorene under a perpendicular magnetic field within the framework of the effective k·p Hamiltonian and tight-binding (TB) model. At low field regime, we find that the LLs linearly depend both on the LL index n and magnetic field B, which is similar with that of conventional semiconductor two-dimensional...

Arsenene and antimonene, i.e. two-dimensional (2D) As and Sb monolayers, are the recently proposed cousins of phosphorene (Angew. Chem. Int. Ed., 54, 3112 (2015)). Through first-principle calculations, we systematically investigate electronic and transport properties of the corresponding As and Sb nanoribbons, which are cut from the arsenene and antimonene nanosheets. We find that different fro...

We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The absolute positions of the band edges in strained and unstrained materials are determined using the vacuum level as reference. For WSe2, we comp...

Analogous to exfoliated 2D sheets of black phosphorene, arsenene is an atomically thin layer of the arsenic crystal. In this paper, we investigate the sensitivity of a pristine arsenene sheet for NH3 and NO2molecules in terms of binding energy, nature of bonding, density of states and current–voltage characteristics. The calculated results based on density functional theory find that both NH3 a...

We theoretically investigate phosphorene zigzag nanoribbons as a platform for constriction engineering. In the presence of a constriction at one of the edges, quantum confinement of edge-protected states reveals conductance peaks, if the edge is uncoupled from the other edge. If the constriction is narrow enough to promote coupling between edges, it gives rise to Fano-like resonances as well as...

The rapid development and unique properties of two-dimensional (2D) materials, such as graphene, phosphorene and transition metal dichalcogenides enable them to become intriguing candidates for future optoelectronic applications. To maximize the potential of 2D material-based optoelectronics, various photonic structures are integrated to form photonic structure/2D material hybrid systems so tha...

If graphene had a band gap, it would probably be the optimum 2D system for electronics applications. Layered transition metal dichalcogenides (TMDs) with a robust intrinsic band gap appear as the next-best alternative. Only after a long search, however, optimum strategies have been devised to make low-resistance, ohmic contacts to TMDs [1]. In the meantime, a new class of 2D semiconductors has ...