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The ground-state and the transport properties of graphene subject to the potential of in-plane charged impurities are studied. The screening of the impurity potential is shown to be nonlinear, producing a fractal structure of electron and…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
We study the vibrational, magnetic and transport properties of Few Layer Graphene (FLG) using Raman and electron spin resonance spectroscopy and microwave conductivity measurements. FLG samples were produced using wet chemical exfoliation…
We study the energetic stability and the local electronic structure of the general twisted trilayer graphene (TTG) with the top and bottom layers rotated with respect to the middle layer respectively by $\theta$ and $\theta'$. Approximate…
It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…
An electrospun membrane for vascular stent coating made of 2-methacryloyloxyethyl phosphorylcholine and butyl methacrylate copolymer (MPC-co-BMA), also known as (PMB), reinforced with functionalized and nitrogen doped reduced graphene oxide…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
Understanding and controlling the electronic properties of two-dimensional materials is crucial for their potential applications in nano- and optoelectronics. Monolayer transition metal dichalcogenides such as WS$_2$ have garnered…
Low-density, highly porous graphene/graphene oxide (GO) based-foams have shown high performance in energy absorption applications, even under high compressive deformations. In general, foams are very effective as energy dissipative…
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…
We carried out density functional calculation to study Co$_{13}$ clusters on graphene. We deposit several free isomers in different disposition respect to hexagonal lattice nodes, studying even the $hcp$ $2d$ isomer recently obtained as the…
From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3, CHO, CN, NH2 etc. We find that full functionalization of…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
We previously show [JETP Letters, {\bf 114}, 763 (2021)] that a graphene sample placed on a ferromagnetic substrate demonstrates a cooperative magnetoelectronic instability. The instability induces a gap in the electronic spectrum and a…
We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder. We show that the transport properties of the system depend strongly on the character of disorder. Away from half filling, the…
Charge transfer is a common phenomenon in van der Waals heterostructures with proper work function mismatch, which enables electrostatic gating to control band alignment and interlayer charge distributions. This provides a tunable platform…
We consider hydrodynamic electron transport in the Hall-bar geometry. The theory is developed for systems with non-Galilean-invariant electron liquids. We show that inhomogeneity of the electron density induced by long-range disorder and…
First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…
The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…