Related papers: Charged Vacancy Defects in Black Phosphorus Monola…
Black phosphorus (BP) nanostructures enable a new strategy to tune the electronic and optical properties of this atomically thin material. In this paper we show, via density functional theory calculations, the possibility to modify the…
In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are…
We study electronic and optical properties of single layer phosphorene quantum dots with various shapes, sizes, and edge types (including disordered edges) subjected to an external electric field normal to the structure plane. Compared to…
We study the transport properties of charge carriers in phosphorene with a mass term through double barriers. The solutions of the energy spectrum are obtained and the dependence of the eigenvalues on the barrier potentials and wave vectors…
Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C$_3$N$_4$), and beryllonitrene (BeN$_4$) have emerged as promising candidates for next generation electronic, optoelectronic, and…
Negative compressibility generated by many-body effects in 2D electronic systems can enhance gate capacitance. We observe capacitance enhancement in a newly emerged 2D layered material, atomically thin black phosphorus (BP). The…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
We report on the electronic transport properties of black phosphorus and analyze them using a two-carrier model in a wide range of pressure up to 2.5 GPa. In semiconducting state at 0.29 GPa, the remarkable non-linear behavior in the Hall…
Black phosphorus is a quasi-two-dimensional layered semiconductor with a narrow direct band gap of 0.3 eV. A giant surface Stark effect can be produced by the potassium doping of black phosphorus, leading to a semiconductor to semimetal…
Engineering optical properties, such as luminescence purity and charge transfer, is crucial for harnessing the application potential of atomically thin transition metal dichalcogenides (TMDCs). While electrostatic gating is widely applied…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
We report measurements of the infrared optical response of thin black phosphorus under field-effect modulation. We interpret the observed spectral changes as a combination of an ambipolar Burstein-Moss (BM) shift of the absorption edge due…
We investigate the effect of charge carrier interaction with surface optical phonons on the band properties of monolayer black phosphorus induced by polar substrates. We develop an analytical method based on the Lee-Low-Pines theory to…
Hafnium dioxide (HfO2) is a CMOS-compatible ferroelectric showing both 180{\deg} and 90{\deg} switching, yet the microscopic nature of the 90{\deg} pathway remains unresolved. We show that the 90{\deg} rotation pathway, negligible in…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
Black phosphorus (BP) is receiving significant attention because of its direct 0.4-1.5 eV layer-dependent band gap and high mobility. Because BP devices rely on exfoliation from bulk crystals, there is a need to understand native impurities…
Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile…
Phosphorene, a monolayer of bulk black phosphorus, is promising for light harvest owing to its high charge mobility and tunable direct band gap covering a broad spectral range of light. Here, via atomic-scale first-principles simulations,…