Related papers: Nonmonotonic band gap evolution in bent phosphoren…
Controlling the bandgap through local-strain engineering is an exciting avenue for tailoring optoelectronic materials. Two-dimensional crystals are particularly suited for this purpose because they can withstand unprecedented…
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…
We have analyzed the effects of the anisotropic energy bands of phosphorene on magnetoroton branches for electrons and holes in the two Landau levels close to the band edges. We have found that the fractional quantum Hall effect gap in the…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
Motivated by recent experimental progress, we study the effect of mechanical deformations on the superconducting pairing symmetries in monolayer black phosphorus (MBP). Starting with phonon-mediated intervalley spin-singlet…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
High quality graphene nanoribbons (GNRs) grown by on-surface synthesis strategies with atomic precision can be controllably doped by inserting heteroatoms or chemical groups in the molecular precursors. Here, we study the electronic…
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 analyze the resonance energy transfer (RET) rate between quantum emitters (QEs) near a phosphorene/SiC interface under the effects of uniaxial strain. Using a low-energy tight-binding model, we describe the electronic structure of…
We study relaxation of an excited electron in the conduction band of intrinsic graphene at zero temperature due to production of interband electron-hole pairs. The electronic band curvature, being anisotropic because of trigonal warping, is…
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…
The band structures of strained graphene nanoribbons (GNRs) are examined by a tight binding Hamiltonian that is directly related to the type and strength of strains. Compared to the two-dimensional graphene whose band gap remains close to…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
Using large-scale DFT calculations (up to 1,476 atoms and 18,432 orbitals), we present the first detailed analysis on the unusual electronic properties of recently synthesized porphyrin nanotubes. We surprisingly observe extremely large…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
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…
Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides…