Related papers: Quasiparticle band structure and tight-binding mod…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
As a new two-dimensional layered material, black phosphorus (BP) is a promising material for nanoelectronics and nano-optoelectronics. We use Raman spectroscopy and first-principles theory to report our findings related to low-frequency…
We study the carrier relaxation dynamics in thin black phosphorus (bP) using time-resolved differential transmission measurements. The inter-band and intra-band transitions, relaxation, and carrier recombination lifetimes are revealed by…
The tunable bandgap from 0.3 eV to 2 eV of black phosphorus (BP) makes it to fill the gap in graphene. When studying the properties of BP more comprehensive, scientists have discovered that many two-dimensional materials, such as tellurene,…
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic structure of not only these two systems and bulk graphite near…
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic and oligomer forms. Of particular interest is the band gap…
The distinguishing structural feature of single-layer black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger-Weber potential for…
We report first principles theoretical investigations of possible metal contacts to monolayer black phosphorus (BP). By analyzing lattice geometry, five metal surfaces are found to have minimal lattice mismatch with BP: Cu(111), Zn(0001),…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
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…
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…
Black phosphorus (BP) has recently emerged as an alternative 2D semiconductor owing to its fascinating electronic properties such as tunable bandgap and high charge carrier mobility. The structural investigation of few-layer BP, such as…
Atomic structure of single-crystalline black phosphorus was studied by high resolution synchrotron-based photoelectron diffraction (XPD). The results show that the topmost phosphorene layer in the black phosphorus is slightly displaced…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…
We study the electronic properties of twisted bilayers graphene in the tight-binding approximation. The interlayer hopping amplitude is modeled by a function, which depends not only on the distance between two carbon atoms, but also on the…
We consider the stability of fragile topological bands protected by space-time inversion symmetry in the presence of strong electron-electron interactions. At the single-particle level, the topological nature of the bands prevents the…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
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…
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…
Bilayer graphene is a recently isolated and intriguing class of many-body systems with massive chiral quasiparticles. We present theoretical results for the electronic compressibility of bilayer graphene that are based on a four-band…