Related papers: A Systematic Study of Electronic Structure from Gr…
The remarkable electronic properties of graphene have fueled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor its electronic…
Graphene serves as an ideal platform to investigate the microscopic structure and reaction kinetics at the graphitic electrode interfaces. However, graphene is susceptible to various extrinsic factors, e.g. substrate, causing much confusion…
Various electronic phases emerge when applying high magnetic fields in graphite. However, the origin of a semimetal-insulator transition at $B \simeq 30\; \textrm{T}$ is still not clear, while an exotic density-wave state is theoretically…
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…
We show that the low-energy electronic structure of graphene under a one-dimensional inhomogeneous magnetic field can be mapped into that of graphene under an electric field or vice versa. As a direct application of this transformation, we…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The transformation is considered as stepwise hydrogenation of the…
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
The experimentally observed metal-to-insulator transition in hydrogenated graphene is numerically confirmed for actual sized graphene samples and realistic impurity concentrations. The eigenstates of our tight-binding model with…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
Electrons in graphene aligned with hexagonal boron nitride are modelled by Dirac fermions in a correlated random-mass landscape subject to a scalar- and vector-potential disorder. We find that the system is insulating in the commensurate…
In this work we present a fully atomistic reactive (ReaxFF force field) molecular dynamics study of the structural and dynamical aspects of the one-side hydrogenation of graphene membranes, leading to the formation of the so-called graphone…
Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
Band structure determines the motion of electrons in a solid, giving rise to exotic phenomena when properly engineered. Drawing an analogy between electrons and photons, artificially designed optical lattices indicate the possibility of a…
Graphene hosts a unique electron system in which electron-phonon scattering is extremely weak but electron-electron collisions are sufficiently frequent to provide local equilibrium above liquid nitrogen temperature. Under these conditions,…
Graphite is a well-studied material with known electronic and optical properties. Graphene, on the other hand, which is just one layer of carbon atoms arranged in a hexagonal lattice, has been studied theoretically for quite some time but…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
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…