Related papers: Electronic structure of graphene functionalized wi…
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 focused on elastic properties of B- and N-doped graphene in wide range of concentrations up to 20%. The Young's, bulk and shear moduli and Poisson's ratio have been calculated by means of the density functional theory for a…
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…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
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…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
Unlike single layer graphene, in the case of $AB$-stacked bilayer graphene (BLG) one can induce a non-zero energy gap by breaking the inversion symmetry between the two layers using a perpendicular electric field. This is an essential…
Novel materials are in great demand for future applications. The discovery of graphene, a one atom thick carbon layer, holds the promise for unique device architectures and functionalities exploiting unprecedented physical phenomena. The…
Catalyst-free vertically aligned graphene nanoflakes possessing a large amount of high density edge planes were functionalized using nitrogen species in a low energy N+ ion bombardment process to achieve pyridinic, cyanide and nitrogen…
Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…
The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
Ferroelectricity is intriguing for its spontaneous electric polarization, which is switchable by an external electric field. Expanding ferroelectric materials to two-dimensional limit will provide versatile applications for the development…
We perform a first principle calculation on the electronic properties of carbon doped graphitic boron nitride graphitic BN. It was found that carbon substitution for either boron or nitrogen atom in graphitic BN can induce spontaneous…
Penta-graphene (PG) is a carbon allotrope that has recently attracted the attention of the materials science community due to its interesting properties for renewable energy applications. Although unstable in its pure form, it has been…
Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this letter, we report an ab…