相关论文: Graphene allotropes: stability, structural and ele…

A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best…

Graphene is the two-dimensional (2d) building block for carbon allotropes of every other dimensionality. It can be stacked into 3d graphite, rolled into 1d nanotubes, or wrapped into 0d fullerenes. Its recent discovery in free state has…

Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…

Graphene is an interesting debated topic between scientists because of its unique properties such as tunable conductivity. Graphene conductivity can be varied by either electrostatic or magnetostatic gating or via chemical doping, which…

DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…

Molecular dynamics (MD) simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning the entire range (0-100%). Four allotropes (graphyne, cyclic…

The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…

Recently, a new two-dimensional carbon allotrope called pentagraphene (PG) was proposed. PG exhibits mechanical and electronic interesting properties, including typical band gap values of semiconducting materials. PG has a Cairo-tiling-like…

Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While…

Graphene, a two-dimensional (2D) material with unique electronic properties, appears to be an ideal object for the application of surface-science methods. Among them, a family of scanning probe microscopy methods (STM, AFM, KPFM) and the…

Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…

The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…

The electronic structure of few-layer graphene (FLG) samples with crystalline order was investigated experimentally by infrared absorption spectroscopy for photon energies ranging from 0.2 - 1 eV. Distinct optical conductivity spectra were…

We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…

This review presents the state of the art in strain and ripple-induced effects on the electronic and optical properties of graphene. It starts by providing the crystallographic description of mechanical deformations, as well as the…

All-carbon heterostructures have been produced recently via focused ion beam patterning of single layer graphene. Amorphized graphene is similar to a graphene sheet in which some hexagons are replaced by a combination of pentagonal,…

The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…

Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs…

Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…

We develop a formalism to describe electron ejections from graphene-like targets by dark matter (DM) scattering for general forms of scalar and spin 1/2 DM-electron interactions and compare their applicability and accuracy within the…