Electric field effect in bilayered graphene nanomeshes.

The effect of applying an external electric field on the electronic properties of nanoporous bilayered graphene is reported. Such an effect was demonstrated on bilayered graphene structures with various types of stacking and relative arrangements of nanopores. The direct-indirect band gap transformation combined with significant changes of electronic band structure behavior was predicted. The obtained effects are of significant importance for further engineering the optical properties of such materials and open new prospects for using nanoporous bilayered graphene in electronic and optoelectronic device applications.

Ultrasharp h-BN Nanocones and the Origin of Their High Mechanical Stiffness and Large Dipole Moment.

We report on experimental synthesis and theoretical studies of ultrasharp BN-nanocones. Using scanning and transmission electron microscopy, the cone-like morphology of synthesized products was confirmed. Theoretical analysis of the dipole moment nature in h-BN nanocones reveals that the moment has contributions from the polarity of B-N bonds and electronic flexoelectric effect associated with a curved h-BN lattice. The latter phenomenon is predicted on the basis of the extension of the theory of flexoelectric effects in the h-BN lattice through establishing universality of the linear dependence of flexoelectric dipole moments on local curvature in various nano- h-BN networks (nanotubes and fullerenes). Our study of the atomic structure response and its polarization under deformation of nanocones with different apex angles shows the advantageous properties of cones with the smallest angles.

Nanostructuring few-layer graphene films with swift heavy ions for electronic application: tuning of electronic and transport properties.

The morphology and electronic properties of single and few-layer graphene films nanostructured by the impact of heavy high-energy ions have been studied. It is found that ion irradiation leads to the formation of nano-sized pores, or antidots, with sizes ranging from 20 to 60 nm, in the upper one or two layers. The sizes of the pores proved to be roughly independent of the energy of the ions, whereas the areal density of the pores increased with the ion dose. With increasing ion energy (>70 MeV), a profound reduction in the concentration of structural defects (by a factor of 2-5), relatively high mobility values of charge carriers (700-1200 cm2 V-1 s-1) and a transport band gap of about 50 meV were observed in the nanostructured films. The experimental data were rationalized through atomistic simulations of ion impact onto few-layer graphene structures with a thickness matching the experimental samples. We showed that even a single Xe atom with energy in the experimental range produces a considerable amount of damage in the graphene lattice, whereas high dose ion irradiation allows one to propose a high probability of consecutive impacts of several ions onto an area already amorphized by the previous ions, which increases the average radius of the pore to match the experimental results. We also found that the formation of "welded" sheets due to interlayer covalent bonds at the edges and, hence, defect-free antidot arrays is likely at high ion energies (above 70 MeV).

Mechanical properties and current-carrying capacity of Al reinforced with graphene/BN nanoribbons: a computational study.

Record high values of Young's modulus and tensile strength of graphene and BN nanoribbons as well as their chemically active edges make them promising candidates for serving as fillers in metal-based composite materials. Herein, using ab initio and analytical potential calculations we carry out a systematic study of the mechanical properties of nanocomposites constructed by reinforcing an Al matrix with BN and graphene nanoribbons. We consider a simple case of uniform distribution of nanoribbons in an Al matrix under the assumption that such configuration will lead to the maximum enhancement of mechanical characteristics. We estimate the bonding energy and the interfacial critical shear stress at the ribbon/metal interface as functions of ribbon width and show that the introduction of nanoribbons into the metal leads to a substantial increase in the mechanical characteristics of the composite material, as strong covalent bonding between the ribbon edges and Al matrix provides efficient load transfer from the metal to the ribbons. Using the obtained data, we apply the rule of mixtures in order to analytically assess the relationship between the composite strength and concentration of nanoribbons. Finally, we study carbon chains, which can be referred to as the ultimately narrow ribbons, and find that they are not the best fillers due to their weak interaction with the Al matrix. Simulations of the electronic transport properties of the composites with graphene nanoribbons and carbyne chains embedded into Al show that the inclusion of the C phase gives rise to deterioration in the current carrying capacity of the material, but the drop is relatively small, so that the composite material can still transmit current well, if required.

MoS2 decoration by Mo-atoms and the MoS2-Mo-graphene heterostructure: a theoretical study.

Here we propose a completely new covalent heterostructure based on graphene and self-decorated MoS2 monolayers. Detailed investigation of the decoration process of the MoS2 surface by Mo adatoms was performed using first principles DFT methods. Comparison between valence-only and semicore pseudopotentials was performed to correctly describe the interaction between Mo adatoms and the MoS2 surface. It was found that self-decoration by Mo atoms is favorable from an energetic point of view. We studied in detail various decoration paths of Mo atoms on the MoS2 surface. The strong variation of electronic properties after the decoration of MoS2 was found. The impact of the presence of Mo adatoms on the electronic properties of the graphene/MoS2 heterostructure was shown.

Transport investigation of branched graphene nanoflakes.

We present a theoretical study of current-voltage characteristics of different junctions of graphene nanoribbons. We considered isolated Y- and T-junctions of graphene nanoribbons (GNRs) with various geometry parameters and a graphene Y-junction in the graphane sheet. Our ab initio calculations based on the nonequilibrium Green's functions formalism displayed the influence of the geometry parameters of different ribbons on the I-V curves e.g. the shifting of zero voltage regions. We showed that not only the shape of the structure, but also the arrangement of electrodes attached to the structure will lead to changes in the transport properties.

Effect of Ultrahigh Stiffness of Defective Graphene from Atomistic Point of View.

Well-known effects of mechanical stiffness degradation under the influence of point defects in macroscopic solids can be controversially reversed in the case of low-dimensional materials. Using atomistic simulation, we showed here that a single-layered graphene film can be sufficiently stiffened by monovacancy defects at a tiny concentration. Our results correspond well with recent experimental data and suggest that the effect of mechanical stiffness augmentation is mainly originated from specific bonds distribution in the surrounded monovacancy defects regions. We showed that such unusual mechanical response is the feature of presence of specifically monovacancies, whereas other types of point defects such as divacancy, 555-777 and Stone-Wales defects, lead to the ordinary degradation of the graphene mechanical stiffness.

Sharp variations in the electronic properties of graphene deposited on the h-BN layer.

Investigation of the complex structure based on the graphene monolayer and the twisted BN monolayer was carried out. Sharp variations in the electronic structure during the hydrogen adsorption at low concentration were observed. Upon increasing the hydrogen concentration on the structure surfaces more impurity levels were observed due to the addition of the hydrogen atoms without any dependence on the position of hydrogen atoms on graphene and BN surfaces. An investigation of the dependence of the band gap on the hydrogen concentration on the Moiré surface was made. Upon increasing the hydrogen concentration the value of the band gap increased up to 0.5 eV.

Theoretical aspects of WS2 nanotube chemical unzipping.

Theoretical analysis of experimental data on unzipping multilayered WS2 nanotubes by consequent intercalation of lithium atoms and 1-octanethiol molecules [C. Nethravathi, et al., ACS Nano, 2013, 7, 7311] is presented. The radial expansion of the tube was described using continuum thin-walled cylinder approximation with parameters evaluated from ab initio calculations. Assuming that the attractive driving force of the 1-octanethiol molecule is its reaction with the intercalated Li ions ab initio calculations of a 1-octanethiol molecule bonding with Li(+) were carried out. In addition, the non-chemical interactions of the 1-octanethiol dipole with an array of positive point charges representing Li(+) were taken into account. Comparing between the energy gain from these interactions and the elastic strain energy of the nanotube allows us to evaluate a value for the tube wall deformation after the implantation of 1-octanethiol molecules. The ab initio molecular dynamics simulation confirmed our estimates and demonstrated that a strained WS2 nanotube, with a decent concentration of 1-octanethiol molecules, should indeed be unzipped into the WS2 nanoribbon.