Related papers: Electronic structure of graphene functionalized wi…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
By combining classical molecular dynamics simulations and density functional theory total energy calculations, we study the possibility of doping graphene with B/N atoms using low-energy ion irradiation. Our simulations show that the…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
In this article, based on first-principles calculations, we systematically study functionalization induced diamonization of graphene bilayer and graphene-BN hybrid bilayer. With single-side functionalization, the diamondized structures are…
We report an atomically-precise integration of individual nitrogen (N) dopant as an in-plane artificial nucleus in a graphene device by atomic implantation to probe its gate-tunable quantum states and correlation effects. The N dopant…
Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and fluorine adatoms. Shown that using of fluorine for…
Spin-hosting graphene nanostructures are promising metal-free systems for elementary quantum spintronic devices. Conventionally, spins are protected from quenching by electronic bandgaps, which also hinder electronic access to their quantum…
The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
Bottom-up fabrication of graphene antidot lattices (GALs) has previously yielded atomically precise structures with sub-nanometer periodicity. Focusing on this type of experimentally realized GAL, we perform density functional theory…
In this review, we provide an in-depth description of the physics of monolayer and bilayer graphene from a theorist's perspective. We discuss the physical properties of graphene in an external magnetic field, reflecting the chiral nature of…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable…
The electronic properties graphene nanoflakes (GNFs) with embedded hexagonal boron nitride (hBN) domains are investigated by combined {\it ab initio} density functional theory calculations and machine learning techniques. The energy gaps of…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
Engineering the electronic properties of graphene has triggered great interest for potential applications in electronics and opto-electronics. Here we demonstrate the possibility to tune the electronic transport properties of graphene…
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…
Recently, two-dimensional nanostructures consisting of alternating graphene and boron nitride (BN) domains have been synthesized. These systems possess interesting electronic and mechanical properties, with potential applications in…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…