Related papers: Monovalent impurities on graphene: midgap states a…
We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities;…
The zero gap electronic bands in the monolayer graphene are shown to be unstable relative to the dynamic symmetry violation due to the electron-phonon interaction.
The main goal of our study was investigation of the influence of the deformations (sufficiently large for the establishing the non-zero gap) on electrotransport properties of impure graphene. To achieve this purpose, we implemented the…
Motivated by the recently observed sublattice asymmetry of substitutional nitrogen impurities in CVD grown graphene, we show, in a mathematically transparent manner, that oscillations in the local density of states driven by the presence of…
Results of first principles modelling of interactions graphene and graphite with iron impurities predict the colossal difference between these two carbon allotropes. Insertion of the iron atoms between the planes of graphite is much more…
Hydrogen adsorption on graphene in commensurate periodic arrangements leads to bandgap opening at the Dirac point and the emergence of dispersionless midgap bands. We study these bandgap effects and their dependence on periodicity for a…
Motivated by quantum chemistry calculations, showing that molecular adsorption in graphene takes place on preferential sites of the honeycomb lattice, we study the effect of an isolated impurity on the local electronic properties of a…
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…
We report {\it ab initio} calculations of the structural, electronic and magnetic properties of a graphene monolayer substitutionally doped with Co (Co$_{sub}$) atoms. We focus in Co because among traditional ferromagnetic elements (Fe, Co…
The unusual transport properties of graphene are the direct consequence of a peculiar bandstructure near the Dirac point. We determine the shape of the pi bands and their characteristic splitting, and the transition from a pure 2D to…
Graphene and other two-dimensional materials display remarkable optical properties, including a simple light transparency of $T \approx 1 - \pi \alpha$ for light in the visible region. Most theoretical rationalizations of this "universal"…
Using density-functional calculations, we study the effect of sp$^3$-type defects created by different covalent functionalizations on the electronic and magnetic properties of graphene. We find that the induced magnetic properties are {\it…
Numerical calculations have been performed to elucidate unconventional electronic transport properties in disordered nanographene ribbons with zigzag edges (zigzag ribbons). The energy band structure of zigzag ribbons has two valleys that…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
The effect of supercritical charge impurities in graphene is very similar to the supercritical atomic collapses in QED for Z > 137, but with a much lower critical charge. In this sense graphene can be considered as a natural testing ground…
Recent experimental findings and theoretical predictions suggest that nitrogen-doped CVD-grown graphene may give rise to electronic band gaps due to impurity distributions which favour segregation on a single sublattice. Here we demonstrate…
Resonant scattering at the atomic absorbates in graphene was investigated recently in relation with the transport and gap opening problems. Attaching an impurity atom to graphene is believed to lead to the creation of unusual zero energy…
We develop a theory for the compressibility and quantum capacitance of disordered monolayer and bilayer graphene including the full hyperbolic band structure and band gap in the latter case. We include the effects of disorder in our theory,…
Perturbations of the two dimensional carbon lattice of graphene, such as grain boundaries, have significant influence on the charge transport and mechanical properties of this material. Scanning tunneling microscopy measurements presented…
We study the band dispersion of graphene with randomly distributed structural defects using two complementary methods, exact diagonalization of the tight-binding Hamiltonian and implementing a self-consistent T matrix approximation. We…