Related papers: Tight binding parameters for graphene
We evaluate the stopping and image forces on a charged particle moving parallel to a doped sheet of graphene by using the dielectric response formalism for graphene's $\pi$-electron bands in the random phase approximation (RPA). The forces…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
We study the 2D Raman band of in-plane uniaxially strained graphene within a non-orthogonal tight-binding model. At non-zero strain, the obtained 2D band splits into two subbands at strain angles $0^{\circ}$ and $30^{\circ}$ or into three…
The Raman shift, broadening, and relative Raman intensities of bilayer graphene are computed as functions of the electron concentration. We include dynamic effects for the phonon frequencies and we consider the gap induced in the band…
We derive the local density of states from itinerant and boundary states around transport barriers and edges in graphene and show that the itinerant states lead to mesoscale undulations that could be used to probe their scattering…
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
We evaluate the electronic transmission and conductance in bilayer graphene through a finite number of potential barriers. Further, we evaluate the dispersion relation in a bilayer graphene superlattice with a periodic potential applied to…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
Chemical bonding in molecules and solids arises from the overlap of valence electron wave functions, forming extended molecular orbitals and dispersing Bloch states, respectively. Core electrons with high binding energies, on the other…
In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…
Based on a tight-binding approximation, we present analytical solutions for the wavefunction and propagation velocity of an electron in armchair graphene ribbons. The derived expressions are used for computing the transmission coefficients…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
The effect of an hexagonal boron nitride (hBN) layer close aligned with twisted bilayer graphene (TBG) is studied. At sufficiently low angles between twisted bilayer graphene and hBN, $\theta_{hBN} \lesssim 2^\circ$, the graphene electronic…
Using a general symmetry-based approach, we provide a classification of generic miniband structures for electrons in graphene placed on substrates with the hexagonal Bravais symmetry. In particular, we identify conditions at which the first…
The exceptionally high mobility of carriers in graphene is one of its defining characteristics, especially in view of potential applications. Therefore it is of both practical and fundamental importance to understand the mechanisms…
Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically…
The reflectance of graphene is investigated in the framework of the Dirac model with account of its realistic properties, such as nonzero chemical potential and band gap, at any temperature. For this purpose, the exact reflection…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
A major hurdle in understanding the phase diagram of twisted bilayer graphene (TBLG) are the roles of lattice relaxation and electronic structure on isolated band flattening near magic twist angles. In this work, the authors develop an…