Understanding and exploiting the remarkable optical and electronic properties of phosphorene require mass production methods that avoid chemical degradation. Although solution-based strategies have been developed for scalable exfoliation of black phosphorus, these techniques have thus far used anhydrous organic solvents in an effort to minimize exposure to known oxidants, but at the cost of lim...

We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen and fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded one-dimensional (1D) chains upon single- and double-side hydrogenation and fluorination. In spite of a sizable quasiparticle band gap (2.29 eV), fully hy...

Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character, and its band gap decreases with the number of layers following a power law. The work function decreases rapidly ...

The structures and electronic properties of the phosphorene and graphene heterostructure are investigated by density functional calculations using the hybrid Heyd-Scuseria-Ernzerhof (HSE) functional. The results show that the intrinsic properties of phosphorene and graphene are preserved due to the weak van der Waals contact. But the electronic properties of the Schottky contacts in the phospho...

Surface reactions with oxygen are a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable oxygen adsorbed forms are electrically inactive and lead only to minor distortions of the lattice, there are low energy metastable forms which i...

Phosphorene has been rediscovered recently, establishing itself as one of the most promising two-dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this paper, surface buckling and its effect on its electronic properties are investigated by using molecular dynamics simulations together with density functional theory ca...

Among graphene-like family, phosphorene is a typical semiconducting layered material, which can also be a superconductor in low temperature. Applying pressure or tension on phosphorene lattice results in changing the hopping terms, which change the energy bands of the material. In this research we use the tight-binding Hamiltonian, including relevant hopping terms, to calculate energy bands of ...

Extended line defects in two-dimensional (2D) materials can play an important role in modulating their electronic properties. During the experimental synthesis of 2D materials, line defects are commonly generated at grain boundaries between domains of different orientations. In this work, twelve types of line-defect structures in single crystalline phosphorene are examined by using first-princi...

Phosphorene, a single layer of black phosphorus, has recently emerged as a promising two-dimensional (2D) material for bridging the gap between graphenea high mobility semimetaland the transition metal dichalcogenides MoS2 and WS2, which are semiconductors but have lower carrier mobilities. One of the most acclaimed properties of phosphorene is thus the hole mobility, which typically reaches ...

A recently discovered two-dimensional (2D) layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material. In this work, thermal conductivity (κ) of monolayer phosphorene is calculated using large-scale classical non-equilibrium molecular dynamics (NEMD) simulations. The predicted thermal conductivities for infinite length armchair and zigzag phos...