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Atomically-thin films of phosphorene (also known as black phosphorus) are a low dimensional optical material with direct exciton emission, whose wavelength is tunable by controlling the number of layers. In addition to this excitonic…
Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we unraveled the shear-induced direct to indirect gap…
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
We report that two rotated layers of blue phosphorene behave as a direct band gap semiconductor. The optical spectrum shows absorption peaks in the visible region of the spectrum and in addition the energy of these peaks can be tuned with…
In this article, we explore the anisotropic electron energy loss spectrum (EELS) in monolayer phosphorene based on ab-initio time dependent density functional theory calculations. Similar to black phosphorous, the EELS of undoped monolayer…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
We investigate the spontaneous emission lifetime of a quantum emitter near a substrate coated with phosphorene under the influence of uniaxial strain. We consider both electric dipole and magnetic dipole-mediated spontaneous transitions…
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…
We investigate two dimensional monolayer structures of arsenic phosphorus ( AsP) by means of first principles plane wave method within density functional theory using the generalized gradient approximation. Two structures of arsenic…
Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus.…
Few-layer black phosphorus (BP), also known as phosphorene, is poised to be the most attractive graphene analogue owing to its high mobility approaching that of graphene, and its thickness- tunable band gap that can be as large as that of…
Due to the relatively low formation energies and highly mobile characteristics of atomic vacancies in phosphorene, understanding their evolutions becomes crucial for its structural integrity, chemical activities and applications. Herein, by…
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the…
In this work, we provide a detailed analysis of phosphorene performance as n-type and p-type active materials. The study is based on first principles calculation of phosphorene electronic structure, and resulting electron and hole…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…
Monolayer and few-layer phosphorene are anisotropic quasi-two-dimensional (quasi-2D) van der Waals (vdW) semiconductors with a linear-dichroic light-matter interaction and a widely-tunable direct-band gap in the infrared frequency range.…