Related papers: Dislocations in graphene
Friedel oscillation is a well-known wave phenomenon, which represents the oscillatory response of electron waves to imperfection. By utilizing the pseudospin-momentum locking in gapless graphene, two recent experiments demonstrate the…
In this work the influence of $5|7$ dislocations in multiplayer graphene stacks (up to six layers) is examined. The study is conducted through a recently developed Phase Field Crystal (PFC) model for multilayer systems incorporating…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…
First-principles calculation has been performed to investigate the stability and electronic properties of double-layer graphene heterostructure (DLGH). In this system, two graphene layers are separated by hexagonal boron-nitride (h-BN)…
The wavefront dislocation is an important and ubiquitous phenomenon in wave fields. It is closely related to the phase singularity in a wave function. Some recent studies have verified that the wavefront dislocations in the local density of…
Topological defects (e.g. pentagons, heptagons and pentagon-heptagon pairs) have been widely observed in large scale graphene and have been recognized to play important roles in tailoring the mechanical and physical properties of…
There exist three conformers of hydrogenated graphene, referred to as chair-, boat-, or washboard-graphane. These systems have a perfect two-dimensional periodicity mapped onto the graphene scaffold, but they are characterized by a $sp^3$…
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…
Polycrystalline graphene has an inherent tendency to buckle, i.e. develop out-of-plane, three-dimensional structure. A force applied to stretch a piece of polycrystalline graphene influences the out-of-plane structure. Even if the graphene…
We present a molecular modeling study analyzing nanometer-scale strain variations in graphene as a function of externally applied tensile strain. We consider two different mechanisms that could underlie nanometer-scale strain variations:…
We introduce a model for amorphous grain boundaries in graphene, and find that stable structures can exist along the boundary that are responsible for local density of states enhancements both at zero and finite (~0.5 eV) energies. Such…
The interplay between different types of disorder and electron-electron interactions in graphene planes is studied by means of Renormalization Group techniques. The low temperature properties of the system are determined by fixed points…
Lattice deformations in graphene couple to the low-energy electronic degrees of freedom as effective scalar and gauge fields. Using molecular dynamics simulations, we show that the optical component of the displacement field, i.e., the…
We carried out density functional calculation to study Co$_{13}$ clusters on graphene. We deposit several free isomers in different disposition respect to hexagonal lattice nodes, studying even the $hcp$ $2d$ isomer recently obtained as the…
Crystalline two-dimensional (2D) materials such as graphene possess unique physical properties absent in their bulk form, enabling many novel device applications. Yet, little is known about their amorphous counterparts, which can be…
The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable…
Dynamics of the buckled Stone-Wales defect in graphene is studied by means of computer simulation. Thermally activated switching between two degenerate sine-wave-like configurations of the defect is traced in real time. Transition…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…
Tight-binding calculations predict that the AA-stacked graphene bilayer has one electron and one hole conducting bands, and that the Fermi surfaces of these bands coincide. We demonstrate that as a result of this degeneracy, the bilayer…