Related papers: Strain induced lithium functionalized graphane as …
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
Graphene is a promising material for energy storage, especially for high performance supercapacitors. For real time high power applications, it is critical to have high specific capacitance with fast charging time at high current density.…
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…
Graphene is a promising candidate to succeed silicon based devices and doping holds the key to graphene electronics. Conventional doping methods through surface functionalization or lattice modification are effective in tuning carrier…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
We study the conductivity of a graphene strip taking into account electrostatically-induced charge accumulation on its edges. Using a local dependency of the conductivity on the carrier concentration we find that the electrostatic size…
We study non-linear dc transport in graphene using a hydrodynamic approach and conclude that in clean samples the drift velocity saturates at a weakly density-dependent value v_{sat} ~ 10^7 cm/s. We show that saturation results from the…
The specifics of charge screening and electrostatic potential spatial distribution in multilayered graphene films placed in between charged substrates is theoretically analyzed. It is shown that by varying the areal charge densities on the…
Due to their unique dimensionality, the physical properties of two-dimensional materials are deeply impacted by their surroundings, calling for a thorough understanding and control of these effects. We investigated the influence of the…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
We calculate the dynamical conductivity of AA-stacked bilayer graphene as a function of frequency and in the presence of a finite chemical potential due to charging. Unlike the monolayer, we find a Drude absorption at charge neutrality in…
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated…
The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation…
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 computational research that will be presented compares the coherent states of multiple layer graphene versus the coherent states of lithium ions diffused within this multilayer graphene. Unlike the prevailing research on graphene…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…
We have studied lithiation of graphene oxide (GO) as a function of oxygen coverage using first principles calculations. Our results show that the lithiation potentials and capacities in GO can be tuned by controlling the oxygen coverage, or…