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Using first-principles calculations, we have investigated the evolution of band-edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and…
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 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…
Phosphorene is a new family member of two-dimensional materials. We observed strong and highly layer-dependent photoluminescence in few-layer phosphorene (2 to 5 layers). The results confirmed the theoretical prediction that few-layer…
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…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
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).…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
We investigate the optical absorption and transmission of few-layer phosphorene in the framework of ab initio density functional simulations and many-body perturbation theory at the level of random phase approximation. In bilayer…
The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we…
Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here we…
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…
We present an ab-initio investigation of effects of shear strain on band structure and electronic properties of 2D phosphorene. We carried out DFT calculations to determine the shear stress as a function of shear strain and found the…
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…
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…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
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…
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 letter,…