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Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
We report on the synthesis and characterization of the epoxy-based composites with the few-layer graphene fillers, which are capable of the duel functional applications. It was found that composites with the certain types of few-layer…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
The exceptional properties of the two-dimensional material graphene make it attractive for multiple functional applications, whose large-area samples are typically polycrystalline. Here, we study the mechanical properties of graphene in…
The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…
A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
We report a naturally-occurring two-dimensional material (graphene that can be viewed as a gigantic flat fullerene molecule, describe its electronic properties and demonstrate all-metallic field-effect transistor, which uniquely exhibits…
Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…
We investigate the prospect of using a two-dimensional material, fluorographene, to mimic light-harvesting function of natural photosynthetic antennae. We show by quantum chemical calculations that isles of graphene in a fluorographene…
We report studies of the correlated excited states of coronene and substituted coronene within the Pariser-Parr-Pople (PPP) correlated $\pi$-electron model employing symmetry adapted density matrix renormalization group technique. These…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…
Electron-phonon coupling, diagonal in a real space formulation, leads to polaron paradigm of smoothly varying properties. However, fundamental changes, namely the singular behavior of polarons, occur if non-diagonal pairing is involved into…
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…