Related papers: Tiling Phosphorene
Graphene is the two-dimensional (2d) building block for carbon allotropes of every other dimensionality. It can be stacked into 3d graphite, rolled into 1d nanotubes, or wrapped into 0d fullerenes. Its recent discovery in free state has…
Perfluoropentacene (PFP), an $n$-type organic semiconductor, is deposited at monolayer and bilayer coverage on Cu(111). Scanning tunneling microscopy at various bias voltages is used to investigate the geometric and electronic structure of…
Topological insulators hold great potential for efficient information processing and storage. Using density functional theory calculations, we predict that a honeycomb lead monolayer can be stabilized on the Al2O3 (0001) substrate and…
Transfer of energy and information through molecule aggregates requires as one important building block anisotropic, cable-like structures. Knowledge on the spatial correlation of luminescence and morphology represents a prerequisite in the…
Black phosphorus (BP) is a layered material with anisotropic properties. We study interfaces formed by a pentacene monolayer adsorbed on monolayer BP, a prototypical system for BP surface passivation. We place the pentacene monolayer along…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
In realizing practical non-trivial topological electronic phases stable structures need to be determined first. Tin and lead do stabilize an optimal two-dimensional high-buckled phase --a hexagonal-close packed bilayer structure with…
Molecular self-assembly plays a very important role in various aspects of technology as well as in biological systems. Governed by the covalent, hydrogen or van der Waals interactions - self-assembly of alike molecules results in a large…
Blue phosphorene -- two-dimensional, hexagonal-structured, semiconducting phosphorus -- has gained attention as it is considered easier to synthesize on metal surfaces than its allotrope, black phosphorene. Recent studies report different…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
We classify edge-to-edge tilings of the sphere by congruent pentagons with the edge combination $a^4b$ and with rational angles in degree: they are a one-parameter family of symmetric $a^4b$-pentagonal subdivisions of the tetrahedron with…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…
We present a symmetry analysis of electronic bandstructure including spin-orbit interaction close to the insulating gap edge in monolayer black phosphorus ('phosphorene'). Expressions for energy dispersion relation and spin-dependent…
We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to search for the most stable structures of these potentially…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
This article aims to propose a novel analytical model for anisotropic multi-layer elliptical structures incorporating graphene layers. The multi-layer structure is formed of various magnetic materials. An external magnetic bias has been…
The fast multipole method (FMM) performs fast approximate kernel summation to a specified tolerance $\epsilon$ by using a hierarchical division of the domain, which groups source and receiver points into regions that satisfy local…
The method of mathematical modeling was used for the calculation of the structural, electronic, phonon, and other characteristics of various normal phases of phosphorus hydrides with stoichiometry PHk. It was shown that the di-phosphine may…
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…