Related papers: Distinguishing strain, charge and molecular orbita…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
Adsorption of ammonia at NH3/NH2/H covered GaN(0001) surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH3/NH2/H covered GaN(0001) surface was divided into zones differently pinned…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
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…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
In this paper, we evaluate of the adsorption/ desorption of ammonia molecules on a graphene surface by studying the Fermi level shift. Based on a physically plausible model, the adsorption and desorption rates of ammonia molecules on…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
We investigate molecular adsorption doping by electron withdrawing NO2 and electron donating NH3 on epitaxial graphene grown on C-face SiC substrates. Amperometric measurements show conductance changes upon introduction of molecular…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Graphene/MoS2 heterostructures are formed by combining the nanosheets of graphene and monolayer MoS2. The electronic features of both constituent monolayers are rather well-preserved in the resultant heterostructure due to the weak van der…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron effects included. Applied strain not only induces an…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
Graphene adsorption on Au(111) surface was explored to identify their common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain rotational angles…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
By using first principles calculations we report a chemical doping induced gap in graphene. The structural and electronic properties of CrO$_3$ interacting with graphene layer are calculated using ab initio methods based on the density…