Related papers: Chemical functionalization of graphene
Graphene is known to possess strong optical nonlinearity. Its nonlinear response can be further enhanced by graphene plasmons. Here, we report a novel nonlinear electro-absorption effect observed in nanostructured graphene due to excitation…
We present an ab-initio study of electron mobility and electron-phonon coupling in chemically modified graphene, considering fluorinated and hydrogenated graphene at different percentage coverage. Hexagonal Boron Carbon Nitrogen (h-BCN) is…
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…
The two-dimensionality of graphene and other layered materials can be exploited to simplify the theoretical description of their plasmonic and polaritonic modes. We present an analytical theory that allows us to simulate these excitations…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
Graphene is intrinsically non-flat and corrugates randomly. Since the corrugating physics of atomically-thin graphene is strongly tied to its electronics properties, randomly corrugating morphology of graphene poses significant challenge to…
Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. Also, they cost less to synthesize, and they are…
The energy of arbitrary graphene edge is derived in analytical form. It contains a "chemical phase shift", determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship.…
Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons…
The electrical conductivity of graphene with a nonzero mass-gap parameter is investigated starting from the first principles of quantum electrodynamics in (2+1)-dimensional space-time at any temperature. The formalism of the polarization…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
There is an increasing interest to develop nanoscale biocompatible graphene structures due to their desirable physicochemical properties, unlimited application opportunities and scalable production. Here we report the preparation,…
Chemical functionalization of carbon nanodots (CNDs) offers a valuable opportunity to tailor multifunctionality in these nanocarbons, by engineering the composition of their molecular surface. Therefore, it is important to elucidate the…
We perform first-principles structure optimization, phonon frequency and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence…
Access to intrinsic properties of a 2D material is challenging due to the absence of a bulk that would dominate over surface contamination, and this lack of bulk also precludes effective conventional cleaning methods that are almost always…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $\alpha$ interface and the half-fluorinated $\beta$…
This review examines the properties of graphene from an experimental perspective. The intent is to review the most important experimental results at a level of detail appropriate for new graduate students who are interested in a general…
The prospects of application of graphene and related structures as the membrane mimetic materials, capable of reproducing several biomembrane functions up to the certain limit, are analyzed in the series of our papers. This paper considers…
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.…