Related papers: Semiconducting layered blue phosphorus: A computat…

We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…

The lighter group-V element phosphorus forms the As-type (hR2) structure under pressure, above 5 GPa, and at 10 GPa transforms to the simple cubic structure (cP1), similar to arsenic. Despite of its low packing density, the simple cubic…

Black phosphorus (BP), an emerging two-dimensional (2D) material with intriguing optical properties, forms a promising building block in optics and photonics devices. In this work, we propose a simple structure composed of BP sandwiched by…

The exploration of superconductivity dominated by structural units is of great interest in condense matter physics. MgB2, consisting of graphene-like B, becomes a typical representative of traditional superconductors. Phosphorus…

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…

Novel structural building blocks in compounds could induce interesting physical and chemical properties. Although phosphorus tends to form very different motifs, the existence of lone pair electrons has always prevented the formation of…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…

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…

We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…

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…

Low-dimensional materials, due to their versatile properties are very interesting for numerous electronics and optoelectronics applications. Recently rediscovered black phosphorus, with a graphite-like structure can be exfoliated up to the…

Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si…

Layered two-dimensional materials have shown novel optoelectronic properties and are well suited to be integrated in planar photonic circuits. For example, graphene has been utilized for wideband photodetection. Because graphene lacks a…

We have identified an unusually stable helical coil allotrope of phosphorus. Our ab initio Density Functional Theory calculations indicate that the uncoiled, isolated straight 1D chain is equally stable as a monolayer of black phosphorus…

Research on black phosphorus (BP) has been experiencing a renaissance over the last few years, after the demonstration that few-layer BP exhibits high carrier mobility and a thickness-dependent band gap. For a long time, bulk BP is also…

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,…

Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high…

Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…

Very recently, field-effect transistors based on few-layer phosphorene crystals with thickness down to a few nanometres have been successfully fabricated, triggering interest in this new functional two-dimensional material. In this work, we…