Related papers: Remarkable effect of stacking on the electronic an…

Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also it possesses a layer-number dependent direct bandgap (in the range of 0.3 eV~1.5 eV).…

Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic…

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 have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…

We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear…

We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on…

Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…

Topological insulators represent a paradigm shift in surface physics. The most extensively studied Bi$_2$Se$_3$-type topological insulators exhibit layered structures, wherein neighboring layers are weakly bonded by van der Waals…

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…

Using both DFT as well as $G_0W_0$ calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause…

The electronic properties and optical excitations are investigated in the geometry- and field-modulated bilayer graphene systems, respectively, by using the tight-binding model and Kubo formula. The stacking symmetry of bilayer graphene can…

Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with…

Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function and band alignment and carrier effective mass. It is found that few-layer…

Using first principles calculations we showed that the electronic and optical properties of single layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic…

We investigate the possibility of band structure engineering in the recently predicted 2D layered form of blue phosphorus via an electric field (E$_z$) applied perpendicular to the layer(s). Using density functional theory, we study the…

Black phosphorus (BP) is a two-dimensional layered material composed of phosphorus atoms. Recently, it was demonstrated that external perturbations such as an electric field close the band gap in few-layer BP, and can even induce a band…

We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We…

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…

Based on first-principles calculations, we explored the interplay between stacking effect and electron-electron correlation in the layered vdW material of bulk 1T-NbS2 with a 2D charge density wave (CDW) order. Without considering the…

Twisted stacked few layer black phosphorus heterostructures were successfully fabricated in this work. Abnormal blue shifts in their Ag1 and Ag2 Raman peaks and unique optical reflections were observed in these samples. The phonon behavior…