Related papers: Intercalated phosphorene for improved spintronic a…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst…
Chemical modification, such as intercalation or doping of novel materials is of great importance for exploratory material science and applications in various fields of physics and chemistry. In the present work, we report the systematic…
Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…
Phosphorene, the 2D material derived from black phosphorus, has recently attracted a lot of interest for its properties, suitable for applications in material science. In particular, the physical features and the prominent chemical…
Electron-boson coupling is central to a comprehensive understanding of the diverse physical phenomena emerging from many-body interactions. Yet less attention has been paid to how plasmons, collective bosonic modes of electron density…
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 investigate magnetism and band structure engineering in Moir\'e superlattice of blue phosphorus ($\beta$-P) and grey arsenene ($\beta$-As) bilayers, using \textit{ab initio} calculations. The electronic states near the valence and…
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…
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…
Phosphorene, a monolayer of black phosphorus, is a two-dimensional material that lacks a multivalley structure in the Brillouin zone and has negligible spin-orbit coupling. This makes it a promising candidate for investigating the orbital…
Two-dimensional metals generically support gapless plasmons with wavelengths well below the wavelength of free-space radiation at the same frequency. Typically, however, this substantial confinement of electromagnetic energy is associated…
We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag…
We study the effects of the uniaxial tensile strain and shear deformation as well as their combinations on the electronic properties of single-layer black phosphorene. The evolutions of the strain-dependent band gap are obtained using the…
Rippling is an inherent quality of two-dimensional materials playing an important role in determining their properties. Here, we study the effect of structural corrugations on the electronic and transport properties of monolayer black…
Magnesium intercalated 'quasi-freestanding' bilayer graphene on 6H-SiC(0001) (Mg-QFSBLG) has many favorable properties (e.g., highly n-type doped, relatively stable in ambient conditions). However, intercalation of Mg underneath monolayer…
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…
A suspended layer made up of ferromagnetically ordered spins could be created between two mono/multilayer graphene through intercalation. Stability and electronic structure studies show that, when fluorine molecules are intercalated between…
Potassium (K) intercalated manganese phthalocyanine (MnPc) reveals vast changes of its electronic states close to the Fermi level. However, theoretical studies are controversial regarding the electronic configuration. Here, MnPc doped with…
Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…