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Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
We report on detailed microscopy studies of graphene and few-layer-graphene produced by mechanical exfoliation on various semi-conducting substrates. We demonstrate the possibility to prepare and analyze graphene on (001)-GaAs, manganese…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…
Van der Waals (vdW) heterostructures are receiving great attentions due to their intriguing properties and potentials in many research fields. The flow of charge carriers in vdW heterostructures can be efficiently rectified by the…
The Diels-Alder surface modified top epitaxial graphene layer, with newly created pair of sp3 carbon centres, results in abrupt minimization of interlayer van der Waals interactions between two stacked graphene planes, and escapes the wafer…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
The formation of graphene on the SiC(000-1) surface (the C-face of the {0001} surfaces) has been studied, utilizing both disilane and neon environments. In both cases, the interface between the graphene and the SiC is found to be different…
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…
Graphene modifications with oxygen or hydrogen are well known in contrast to carbon attachment to the graphene lattice. The chemical modification of graphene sheets with aromatic diazonium ions (carbon attachment) is analyzed by confocal…
van der Waals (vdW) interaction plays a fundamental role in the surface-molecules related phenomena. Tuning of the correlated charge fluctuation in the vdW complex is a plausible way to modulate the molecules interaction at the atomic…
Graphene quality indicators obtained by Raman spectroscopy have been correlated to the structural changes of the graphene/Germanium interface as a function of in-vacuum thermal annealing. Specifically, it is found that graphene becomes…
An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional…
Graphene, the two-dimensional form of carbon presents outstanding electronic and transport properties. This gives hope for the development of applications in nanoelectronics. However, for industrial purpose, graphene has to be supported by…
The interaction of tungsten hexacarbonyl W(CO)$_6$ precursor molecules with SiO$_2$ substrates is investigated by means of density functional theory calculations with and without inclusion of long range van der Waals interactions. We…
We study the effects of polarizable substrates such as SiO2 and SiC on the carrier dynamics in graphene. We find that the quasiparticle spectrum acquires a finite broadening due to the long-range interaction with the polar modes at the…
Understanding surface forces of two-dimensional (2D) materials is of fundamental importance as they govern molecular dynamics and atomic deposition in nanoscale proximity. Despite recent observations in wetting transparency and remote…
The van der Waals (vdWs) forces between monolayers has been a unique distinguishing feature of exfoliable materials since the first isolation of graphene. However, the vdWs interaction of exfoliable materials with their substrates and how…
The ultimate surface exposure provided by graphene monolayer makes it the ideal sensor platform but also exposes its intrinsic properties to any environmental perturbations. In this work, we demonstrate that the charge carrier density of…
We performed a systematic density functional study of the adsorption of copper, silver, and gold adatoms on graphene, especially accounting for van der Waals interactions by the vdW-DF and the PBE+D2 methods. In particular, we analyze the…