相关论文: Strain-induced gap modification in black phosphoru…
We demonstrate that the electronic gap of a graphene bilayer can be controlled externally by applying a gate bias. From the magneto-transport data (Shubnikov-de Haas measurements of the cyclotron mass), and using a tight binding model, we…
Black phosphorous (BP), a two-dimensional (2D) material, has a direct bandgap, which fills up the bandgap lacuna left by graphene topological insulators and transition-metal dichalcogenides because of its dependence on the layers and…
Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in…
This study delves into the interaction between a monolayer of molybdenum disulfide (MoS$_2$) and a single Perylene Orange (PO) molecule, representative of inorganic and organic semiconductor materials, respectively. Investigation of the…
By means of the first-principles calculations combined with the tight-binding approximation, the strain-induced semiconductor-semimetal transition in graphdiyne is discovered. It is shown that the band gap of graphdiyne increases from 0.47…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform for applications in quantum technology as some of these defects, e.g. vanadium (V), allow for optical emission in one of the telecom bands. For other defects it…
We study collective plasmon excitations and screening of disordered single- and bilayer black phosphorus beyond the low energy continuum approximation. The dynamical polarizability of phosphorene is computed using a tight-binding model that…
By means of atomistic tight-binding calculations, we investigate the effects of uniaxial strain on the electronic bandstructure of twisted graphene bilayer. We find that the bandstructure is dramatically deformed and the degeneracy of the…
Unknown changes in the crystalline order of regular TiO$_2$ result in the formation of black titania, which has garnered significant interest as a photocatalytic material due to the accompanying electronic changes. Herein, we determine the…
The encapsulation of two-dimensional layered materials such as black phosphorus is of paramount importance for their stability in air. However, the encapsulation poses several questions, namely, how it affects, via the weak van der Waals…
In this work, the electrical properties of monolayer InSb in the presence of biaxial strain using density functional theory are investigated. Here, we first explore the band structure of InSb with and without spin-orbit coupling (SOC)…
Black phosphorus stands out from the family of two-dimensional materials as a semiconductor with a direct, layer-dependent bandgap in energy corresponding to the spectral range from the visible to the mid-infrared (mid-IR), as well as many…
We propose an effective lattice Hamiltonian for monolayer MoS$_2$ in order to describe the low-energy band structure and investigate the effect of perpendicular electric and magnetic fields on its electronic structure. We derive a…
We exploit the concept of strain-induced band structure engineering in graphene through the calculation of its electronic properties under uniaxial, shear, and combined uniaxial-shear deformations. We show that by combining shear…
First-principles calculations for carbyne under strain predict that the Peierls transition from symmetric cumulene to broken-symmetry polyyne structure is enhanced as the material is stretched. Interpretation within a simple and instructive…
The canonical understanding of quantum oscillation in metals is challenged by the observation of de Haas-van Alphen effect in an insulator, SmB$_{6}$ [Tan \emph{et al}, Science {\bf349}, 287 (2015)]. Based on a two-band model with inverted…
Two pressure-induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (FePSe3). Topological analysis of chemical bonding in FePSe3 has been performed based on the results of first-principles…
Black phosphorous (BP) is is recently unveiled as a promising two-dimensional direct bandgap semiconducting material. Here, we report the ambipolar field effect transistor behavior of multilayers of BP with ferromagnetic tunnel contacts. We…
Ge with a quasi-direct band gap can be realized by strain engineering, alloying with Sn, or ultrahigh n-type doping. In this work, we use all three approaches together to fabricate direct-band-gap Ge-Sn alloys. The heavily doped n-type…