相关论文: Graphene flakes with defective edge terminations: …
We study the effect of sublattice symmetry breaking on the electronic, magnetic and transport properties of two dimensional graphene as well as zigzag terminated one and zero dimensional graphene nanostructures. The systems are described…
We propose a unique way to control both bandgap and the magnetic properties of nanoscale graphene, which might prove highly beneficial for application in nanoelectronic and spintronic devices. We have shown that chemical doping by nitrogen…
The cores of edge dislocations, edge dislocation dipoles and edge dislocation loops in planar graphene have been studied by means of periodized discrete elasticity models. To build these models, we have found a way to discretize linear…
We study the low energy edge states of bilayer graphene in a strong perpendicular magnetic field. Several possible simple boundaries geometries related to zigzag edges are considered. Tight-binding calculations reveal three types of edge…
The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches. The spectra and the resulting dipole fields are analyzed, accounting in full…
Using a tight binding model, we theoretically study the electronic properties of zigzag boron-carbon-nitride (BCN) nanoribbons where the outermost C atoms of zigzag graphene nanoribbons are replaced with B and N atoms. We show that the flat…
An interesting property of zigzag graphene nanoribbons is the presence of edge states which are extended along its borders but localized in the transverse direction. We show that because of this property, electron transport through an…
Ab initio calculations are performed to study consecutive reconstruction of a zigzag graphene edge. According to the obtained energy profile along the reaction pathway, the first reconstruction step, formation of the first pentagon-heptagon…
In neutral graphene dots the Fermi level coincides with the Dirac points. We have investigated in the presence of a magnetic field several unusual properties of single electron states near the Fermi level of such a rectangular-shaped…
Electronic and magnetic properties of ribbon-shaped nanographite systems with zigzag and armchair edges in a magnetic field are investigated by using a tight binding model. One of the most remarkable features of these systems is the…
We present an ab-initio analysis of the impact of edge shape and graphene-molecule anchor coupling on the electronic and transport functionalities of graphene-based molecular electronics devices. We analyze how Fano-like resonances, spin…
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…
We present the electronic properties of massless Dirac fermions characterized by geometry and topology on a graphene sheet in this chapter. Topological effects can be elegantly illuminated by the Atiyah-Singer index theorem. It leads to a…
Strain has been extensively employed to tailor graphene's properties and has emerged as a powerful tool for engineering gauge fields and exploring fundamental phenomena in artificial platforms like photonic graphene. Here we discover that,…
Helical twisted trilayer graphene exhibits zero-energy flat bands with large degeneracy in the chiral limit. The flat bands emerge at a discrete set of magic twist angles and feature properties intrinsically distinct from those realized in…
It is shown that apart from well-known factors, like temperature, substrate, and edge reconstruction effects, also the presence of external contacts is destructive for the formation of magnetic moments at the edges of graphene nanoribbons.…
We study the magnetic properties of nanometer-sized graphene structures with triangular and hexagonal shapes terminated by zig-zag edges. We discuss how the shape of the island, the imbalance in the number of atoms belonging to the two…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
We investigate how parameters of the model of semi-infinite graphene based on a graphene nanoribbon under periodic boundary conditions affect the accuracy of ab initio calculations of reactions at graphene edges by the example of the first…
The influence of periodic edge vacancies and antidot arrays on the thermoelectric properties of zigzag graphene nanoribbons is investigated. Using the Green's function method, the tight-binding approximation for the electron Hamiltonian and…