Related papers: Electronic structure and optic absorption of phosp…
We explore the impact of strain on charge carrier mobility of monolayer $\alpha$, $\beta$, $\gamma$ and $\delta$-P, the four well known atomically thin allotropes of phosphorus, using density functional theory. Owing to the highly…
We study the effects of an applied in-plane uniaxial strain on the plasmon dispersions of monolayer, bilayer and double-layer phosphorene structures in the long-wavelength limit within the linear elasticity theory. In the low energy limit,…
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 systematically explore chemical functionalization of monolayer black phosphorene via chemisorption of oxygen and fluorine atoms. Using the cluster expansion technique, with vary- ing concentration of the adsorbate, we determine the…
Using the tight binding and Pariser-Parr-Pople (PPP) model Hamiltonians, we study the electronic structure and optical response of multilayer armchair graphene nanoribbons (AGNRs), both with and without a gate bias. In particular, the…
Using the tight-binding (TB) approximation with inclusion of the spin-orbit interaction, we predict a topological phase transition in the electronic band structure of phosphorene in the presence of axial strains. We derive a low-energy TB…
Within the tight binding approximation, we study the dependence of the electronic band structure and of the optical conductivity of a graphene single layer on the modulus and direction of applied uniaxial strain. While the Dirac cone…
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron effects included. Applied strain not only induces an…
Using the density functional theory of electronic structure, we compute the anisotropic dielectric response of bulk black phosphorus subject to strain. Employing the obtained permittivity tensor, we solve Maxwell's equations and study the…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…
We study the effects of a vertical electric field on the electronic band structure and transport in multilayer phosphorene and its nanoribbons. In phosphorene, at a critical value of the vertical electric field ($E_c$), the band gap closes…
Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…
Using first-principles calculations and non-equilibrium Green's function method, we investigate the ballistic thermal transport in single-layer phosphorene. A significant crystallographic orientation dependence of thermal conductance is…
The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The…
The identification of the crystalline axis of anisotropic black phosphorus (BP) is key for the study of its physical properties and for its optical and electronic applications. Herein, we show that by applying an in-plane uniaxial strain…
The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…
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…
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 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…
Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high…