Related papers: Probing Single Vacancies in Black Phosphorus at th…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…
Quasi free standing monolayer graphene (QFMLG) grown on SiC by selective Si evaporation from the Si-rich SiC(0001) face and H intercalation displays irregularities in STM and AFM analysis, appearing as localized features, which we…
Screening in reduced dimensions has strong consequences on the electronic properties in van der Waals semiconductors, impacting the quasiparticle band gap and exciton binding energy. Screening in these materials is typically treated…
The interlayer breathing and shear modes in few-layer black phosphorus are investigated for their symmetry and lattice dynamical properties. The symmetry groups for the even-layer and odd-layer few-layer black phosphorus are utilized to…
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 $x$…
Understanding how foreign chemical species bond to atomic vacancies in graphene layers can advance our ability to tailor the electronic and magnetic properties of defective graphenic materials. Here we use ultra-high vacuum scanning…
Few-layer black phosphorus was recently rediscovered as a narrow-bandgap atomically thin semiconductor and has already attracted unprecedented attention due to its interesting properties. One feature of this material that sets it apart from…
This paper presents a DFT study for phosphine adsorption on a Si(001)-2$\times$1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl$_2$), and combined…
Black phosphorene is not stable at ambient conditions, so atomic defects and oxidation effects are unavoidable in black phosphorus samples in the experiment. The effects of these defects on the performance of the black phosphorus…
Raman scattering and photoluminescence spectroscopy are used to investigate the optical properties of single layer black phosphorus obtained by mechanical exfoliation of bulk crystals under an argon atmosphere. The Raman spectroscopy,…
We investigate theoretically the effects of modulated periodic perpendicular magnetic fields on the electronic states and optical absorption spectrum in a monolayer black phosphorus (phosphorene). We demonstrate that different phosphorene…
Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs),…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
By performing \emph{ab initio} calculations for one- to four-layer black phosphorus within the $GW$ approximation, we obtain a significant difference in the band gap ($\sim$1.5 eV), which is in line with recent experimental data. The…
A single atomic layer of black phosphorus, phosphorene, was experimentally realized in 2014. It has a puckered honeycomb lattice structure and a semiconducting electronic structure. In the first part of this paper, we use a simple LCAO…
We theoretically explore the effect of metal and disulphur vacancies on electronic and optical properties of MoS$_2$ and WS$_2$ monolayers based on a Slater-Koster tight-binding model and including the spin-orbit coupling. We show that the…
Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we…
Semi-metallic graphene and semiconducting monolayer transition metal dichalcogenides (TMDCs) are the two-dimensional (2D) materials most intensively studied in recent years. Recently, black phosphorus emerged as a promising new 2D material…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…