Related papers: Fluorographynes: Stability, Structural and Electro…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
While preserving many of the unusual features of single-layer graphene, few-layer graphene (FLG) provides a richness and flexibility of electronic structure that render this set of materials of great interest for both fundamental studies…
We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations.…
We report the synthesis of alpha-Fe1.4Ga0.6O3 compound and present its structural phase stability and interesting magnetic, dielectric and photo-absorption properties. In our work Ga doped alpha-Fe2O3 samples are well stabilized in alpha…
The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
The electronic structure of Sc1-xVxNy epitaxial films with different alloying concentrations of V are investigated with respect to effects on thermoelectric properties. Band structure calculations on Sc0.75V0.25N indicate that V 3d states…
We study the stability of various kinds of graphene samples under soft X-ray irradiation. Our results show that in single layer exfoliated graphene (a closer analogue to two dimensional material), the in-plane carbon-carbon bonds are…
A theoretical model supported by experimental results explains the dependence of the Raman scattering signal on the evolution of structural parameters along the amorphization trajectory of polycrystalline graphene systems. Four parameters…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
We report an atomically-resolved scanning tunneling microscopy (STM) investigation of the edges of graphene grains synthesized on Cu foils by chemical vapor deposition (CVD). Most of the edges are macroscopically parallel to the zigzag…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these structures. For SiC and Si1C9 system, the bone positions are…
We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
We predict the stability of a new extended two-dimensional hydrocarbon on the basis of first-principles total energy calculations. The compound that we call graphane is a fully saturated hydrocarbon derived from a single graphene sheet with…