Related papers: Single-sided-hydrogenated graphene: Density functi…
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…
Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses…
In the case of graphene, hydrogenation removes the conductivity due to the bands forming the Dirac cone by opening up a band gap. This type of chemical functionalization is of utmost importance for electronic applications. As predicted by…
The electron band structure of manganese-adsorbed graphene on an SiC(0001) substrate has been studied using angle-resolved photoemission spectroscopy. Upon introducing manganese atoms, the conduction band of graphene completely disappears…
Vertical and lateral heterogeneous structures of two-dimensional (2D) materials have paved the way for pioneering studies on the physics and applications of 2D materials. A hybridized hexagonal boron nitride (h-BN) and graphene lateral…
Graphene was deposited on a transparent and flexible substrate and tensile strain up to ~0.8% was loaded by stretching the substrate in one direction. Raman spectra of strained graphene show significant redshifts of 2D and G band (-27.8…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
Graphene has exceptional optical, mechanical and electrical properties, making it an emerging material for novel optoelectronics, photonics and for flexible transparent electrode applications. However, the relatively high sheet resistance…
Opening up a band gap of the graphene and finding a suitable substrate are two challenges for constituting the nano-electronic equipment. A new two-dimensional layered crystal g-C2N (Nat. Commun. 2015, 6, 1--7) with novel electronic and…
Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. Within harmonic approximation, the deformation is found to be…
The potential of graphene to impact the development of the next generation of electronics has renewed interest in its growth and structure. The graphitization of hexagonal SiC surfaces provides a viable alternative for the synthesis of…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…
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…
We have achieved mobilities in excess of 200,000 cm^2/Vs at electron densities of ~2*10^11 cm^-2 by suspending single layer graphene. Suspension ~150 nm above a Si/SiO_2 gate electrode and electrical contacts to the graphene was achieved by…
Using ab-initio methods, we show that the uniform deformation either leaves graphene (semi)metallic or opens up a small gap yet only beyond the mechanical breaking point of the graphene, contrary to claims in the literature based on…
The discovery of electric field induced bandgap opening in bilayer graphene opens new door for making semiconducting graphene without aggressive size scaling or using expensive substrates. However, bilayer graphene samples have been limited…
Graphene as a one-atom-thick platform for infrared metamaterial plays an important role in optical science and engineering. Here we study the unique properties of some plasmonic waveguides based on graphene nano-ribbon. It is found that a…
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…
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…