Structures and electronic states of halogen-terminated graphene nano-flakes

Halogen-functionalized graphenes are utilized as electronic devices and energy materials. In the present paper, the effects of halogen-termination of graphene edge on the structures and electronic states of graphene flakes have been investigated by means of density functional theory (DFT) method. It was found that the ionization potential (Ip) and electron affinity of graphene (EA) are blue-shifted by the halogen termination, while the excitation energy is red-shifted. The drastic change showed a possibility as electronic devices such as field-effect transistors. The change of electronic states caused by the halogen termination of graphene edge was discussed on the basis of the theoretical results.     

Atmospheric pressure plasma treatment on graphene grown by chemical vapor deposition

We demonstrate the surface treatment of graphene using an atmospheric pressure plasma jet (APPJ) system. The graphene was synthesized by a thermal chemical vapor deposition with methane gas. A Mo foil and a SiO₂ wafer covered by Ni films were employed to synthesize monolayer and mixed-layered graphene, respectively. The home-built APPJ system was ignited using nitrogen gas to functionalize the graphene surface, and we studied the effect of different treatment times and interdistance between the plasma jet and the graphene surface. After the APPJ treatment, the hydrophobic character of graphene surface changed to hydrophilic. We found that the change is due to the formation of functionalities such as hydroxyl and carboxyl groups. Furthermore, it is worth noting that the nitrogen plasma treatment induced charge doping on graphene, and the pyridinic nitrogen component in the X-ray photoelectron spectroscopy spectrum was significantly enhanced. We conclude that the atmospheric pressure plasma treatment enables controlling the graphene properties without introducing surface defects.     

Anisotropic resistivity of the monolayer graphene in the trigonal warping and connected Fermi curve regimes

In the present study, the anisotropic resistivity of the monolayer graphene has been obtained in semiclassical regime beyond the Dirac point approximation. In particular, detailed investigations were made on the dependence of conductivity on the Fermi energy. At low energies, in the vicinity of the Dirac points, band energy of the monolayer graphene is isotropic at the Fermi level. Meanwhile, at the intermediate Fermi energies anisotropic effects such as trigonal warping is expected to be the origin of the anisotropic resistivity. However, besides the band anisotropy there also exists an other source of anisotropic resistivity which was introduced by scattering matrix. At high energies it was shown that the band anisotropy is less effective than the anisotropy generated by the scattering matrix. It was also shown that there exist two distinct regimes of anisotropic resistivity corresponding the trigonal warping and connected Fermi curve at intermediate and high energies respectively.     

A DFT study of formaldehyde adsorption on functionalized graphene nanoribbons

Density functional theory (DFT) based ab initio calculations were done to monitor the formaldehyde (CHOH) adsorptive behavior on pristine and Ni-decorated graphene sheet. Structural optimization indicates that the formaldehyde molecule is physisorbed on the pristine sheet via partly weak van der Waals attraction having the adsorption energy of about −15.7 kcal/mol. Metal decorated sheet is able to interact with the CHOH molecule, so that single Ni atoms prefer to bind strongly at the bridge site of graphene and each metal atom bound on sheet may adsorb up to four CHOH. The findings also show that the Ni decoration on graphene surface results in some changes in electronic properties of the sheet and its E_g is remained unchanged after adsorption of CHOH molecules. It is noteworthy to say that no bond cleavage was observed for the adsorption of CHOH on Ni-decorated graphene.     

Density functional study of α-graphyne derivatives: Energetic stability,atomic and electronic structure

The energetic stability, atomic and electronic structures of α-graphyne and its derivatives (α-GYs) with extended carbon chains were investigated by density functional (DF) calculations in this work. The studied α-GYs consist of hexagon carbon rings sharing their edges with carbon atoms N=1–10. The structure and energy analyses show that α-GYs with even-numbered carbon chains have alternating single and triple C–C bonds (polyyne), energetically more stable than those with odd-numbered carbon chains possessing continuous double C–C bonds (polycumulene). The calculated electronic structures indicate that α-GYs can be either metallic (odd N) or semiconductive (even N) depending on the parity of number of atoms on hexagon edges despite the edge length. The semiconducting α-graphyne derivatives are found to possess Dirac cones (DC) with small direct band gaps 2–40 meV and large electron velocities 0.554×10⁶–0.671×10⁶ m/s, 70–80% of that of graphene. Our DF studies suggest that introducing sp carbon atoms into the hexagon edges of graphene opens up an avenue to switch between metallic and DC electronic structures via tuning the parity of the number of hexagon edge atoms.     

Anisotropic optical conductivity and electron–hole asymmetry in doped monolayer graphene in the presence of the Rashba coupling

In this study, the optical conductivity of substitutionary doped graphene is investigated in the presence of the Rashba spin orbit coupling (RSOC). Calculations have been performed within the coherent potential approximation (CPA) beyond the Dirac cone approximation. Results of the current study demonstrate that the optical conductivity is increased by increasing the RSOC strength. Meanwhile it was observed that the anisotropy of the band energy results in a considerable anisotropic optical conductivity (AOC) in monolayer graphene. The sign and magnitude of this anisotropic conductivity was shown to be controlled by the external field frequency. It was also shown that the Rashba interaction results in electron–hole asymmetry in monolayer graphene.     

Emergent geometry experienced by fermions in graphene in the presence of dislocations

In graphene in the presence of strain the elasticity theory metric naturally appears. However, this is not the one experienced by fermionic quasiparticles. Fermions propagate in curved space, whose metric is defined by expansion of the effective Hamiltonian near the topologically protected Fermi point. We discuss relation between both types of metric for different parametrizations of graphene surface. Next, we extend our consideration to the case, when the dislocations are present. We consider the situation, when the deformation is described by elasticity theory and calculate both torsion and emergent magnetic field carried by the dislocation. The dislocation carries singular torsion in addition to the quantized flux of emergent magnetic field. Both may be observed in the scattering of quasiparticles on the dislocation. Emergent magnetic field flux manifests itself in the Aharonov–Bohm effect while the torsion singularity results in Stodolsky effect.     

Scanning probe microscopy investigations of the electrical properties of chemical vapor deposited graphene grown on a 6H-SiC substrate

Sublimated graphene grown on SiC is an attractive material for scientific investigations. Nevertheless the self limiting process on the Si face and its sensitivity to the surface quality of the SiC substrates may be unfavourable for later microelectronic processes. On the other hand, chemical vapor deposited (CVD) graphene does not posses such disadvantages, so further experimental investigation is needed. In this paper CVD grown graphene on 6H-SiC (0 0 0 1) substrate was investigated using scanning probe microscopy (SPM). Electrical properties of graphene were characterized with the use of: scanning tunnelling microscopy, conductive atomic force microscopy (C-AFM) with locally performed C-AFM current–voltage measurements and Kelvin probe force microscopy (KPFM). Based on the contact potential difference data from the KPFM measurements, the work function of graphene was estimated. We observed conductance variations not only on structural edges, existing surface corrugations or accidental bilayers, but also on a flat graphene surface.     

Graphene oxide: a surfactant or particle?

Graphene oxide is a two-dimensional carbon nanomaterial that has risen to prominence over the last decade as graphenes water-dispersible counterpart. This key feature offers tremendous potential in the formation of waterborne hybrid materials, coatings, membranes and adsorbents that make use of its diverse surface chemistry and extraordinary surface area. However, the fundamental colloidal properties of graphene oxide remain incompletely understood, with conflicting reports on how the material's amphiphilic nature and adsorption at interfaces render it surfactant-like or particle-like in nature. In the present work, recent developments in understanding the bulk and interfacial colloidal properties of graphene oxide are explored in the context of its chemistry and system thermodynamics, giving insight into the fundamental question of whether its aqueous behaviour is most accurately described as particle-like, surfactant-like or indeed something entirely different.