Related papers: Hydrogenated grain boundaries in graphene
Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $\Gamma$ point, and it has a value of…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
Despite the now vast body of two-dimensional materials under study, bilayer graphene remains unique in two ways: it hosts a simultaneously tunable band gap and electron density; and stems from simple fabrication methods. These two…
Creating defects in graphene by hydrogenation, either to achieve hydrogen chemisorption or partial etching, is a way to open an electronic band gap in graphene. Understanding the range of stability conditions of partially etched or…
In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We start our investigation focusing on the energetic stability of BPN/G by…
We investigate the low-energy electronic transport across grain boundaries in graphene ribbons and infinite flakes. Using the recursive Green's function method, we calculate the electronic transmission across different types of grain…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
The phase diagram of the first layer of H$_2$ adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo (DMC) simulations. We have found that, as in the case of $^4$He, the ground state of…
Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…
An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…
The electronic structure and optical response of electrically gated bilayer graphene are studied by first-principles approaches. We have obtained the induced band gap that is in good agreement with experiment when the applied electric field…
Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and…
Grain boundaries in epitaxial graphene on the SiC(000$\bar{1}$) substrate are studied using scanning tunneling microscopy and spectroscopy. All investigated small-angle grain boundaries show pronounced out-of-plane buckling induced by the…
Graphene grain boundaries are known to affect phonon transport and thermal conductivity, suggesting that they may be used to engineer the phononic properties of graphene. Here, the effect of two buckled grain boundaries on long-wavelength…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
We demonstrate that single layer graphene exhibits the electronic structure of a bilayer when it is connected to two gated bilayers. The energy gap characteristic for gated bilayer is induced in the single layer and it persists for…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…