Related papers: Engineering graphene by oxidation: a first princip…
Remote epitaxy has garnered considerable attention as a promising method that facilitates the growth of thin films that replicate the crystallographic characteristics of a substrate by utilizing two-dimensional (2D) material interlayers…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
While preserving many of the unusual features of single-layer graphene, few-layer graphene (FLG) provides a richness and flexibility of electronic structure that render this set of materials of great interest for both fundamental studies…
Electronic instabilities at the crossing of the Fermi energy with a Van Hove singularity in the density of states often lead to new phases of matter such as superconductivity, magnetism or density waves. However, in most materials this…
In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
Based on first principles calculation, the electronic properties of graphene on metal (Ti, Ca, Ni, Mn, Co, Fe, Cr, K) modified SiO2 substrate have been studied. The results of binding energies supported graphene indicate that the metal…
We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…
We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
Realization of a free-standing graphene is always a demanding task. Here we use scanning probe microscopy and spectroscopy to study the crystallographic structure and electronic properties of the uniform free-standing graphene layers…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…
The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…
The edges of graphene and graphene like systems can host localized states with evanescent wave function with properties radically different from those of the Dirac electrons in bulk. This happens in a variety of situations, that are…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…