Topological phases of graphene-Kagome systems.

The growing skill in the synthesis processes of new materials has intensified the interest in exploring the properties of systems modeled by more complex lattices. Two-dimensional super-honeycomb lattices, have been investigated in metallic organic frameworks. They turned out as a significant route to the emergence of localized electronic responses manifested as flat bands in their structure with topological isolating behavior. A natural inquiry is a complete analysis of their topological phases in the presence of electronic correlation effects. Here we analyze the electron-electron correlation effects via Hubbard mean-field approximation on the topological phases of 2D and quasi-1D graphene-Kagome lattices. The 2D spin conductivity phase's diagrams describe metallic, trivial, and topological insulating behaviors, considering different energy coupling and electronic occupations. Our results pave the way to smart-engineered nanostructured devices with relevant applications in spintronics and transport responses.

Electronic fractal patterns in building Sierpinski-triangle molecular systems.

The Sierpinski triangle (ST) is a fractal mathematical structure that has been used to explore the emergence of flat bands in lattices of different geometries and dimensions in condensed matter. Here we look into fractal features in the electronic properties of ST flakes and molecular chains simulating experimental synthesized fractal nanostructures. We use a single-orbital tight binding model to study the fractal properties of the electronic states and the Landauer formalism to explore transport responses of the quasi 1D molecular chains. The self-similarity of the energy states is found comparing different ST orders and also amplifying the energy ranges investigated, for both flakes and quasi-1D systems. In particular, the results for the local density of states of the theoretical molecular chains proposed here exhibit quite similar spatial charge distribution of experimental STM reports. The analysis of the transport response of such all-carbon fractal molecular chains can be used as a guide to propose a variety of architectures in the synthesis of real new molecular chains.

Exploring the enhancement of the thermoelectric properties of bilayer graphyne nanoribbons.

Carbon materials are vital for sustainable energy applications based on abundant and non-toxic raw materials. In this scenario, carbon nanoribbons have superior thermoelectric properties in comparison with their 2D material counterparts, owing to their particular electronic and transport properties. Therefore, we explore the electronic and thermoelectric properties of bilayer α-graphyne nanoribbons (α-BGyNRs) by means of density functional theory, tight-binding, and the non-equilibrium Green's functions (NEGF) method. Our calculations indicate that Ab stacking is the most stable configuration regardless of the edge type. The band structure presents finite band gaps with different features for armchair and zigzag nanoribbons. Concerning the thermoelectric quantities, the Seebeck coefficient is highly sensitive to the width and edge type, while its room-temperature values can achieve a measurable mV K-1 scale. The electric conductance is found to increase due to layering, thus enhancing the power factor for α-BGyNRs compared with single nanoribbons. These findings therefore indicate the possibility of engineering such systems for thermal nanodevices.

Thermoelectric properties of nanostructured systems based on narrow armchair graphene nanoribbons.

Thermoelectric properties of hybrid systems composed of graphene nanoribbons (GNRs) coupled to rectangular rings or functionalized with aromatic carbon molecules are theoretically addressed here. Graphene-based nanostructures are designed with the purpose of enhancing thermopower responses compared to the thermal performance of pristine GNRs. The electronic transport is calculated using standard tight binding models and the Landauer transport formalism. We found that both semiconducting and metallic armchair nanoribbons coupled to rings exhibit a pronounced enhancement of the thermoelectric responses with comparable intensities, due to Fano antiresonance and Breit-Wigner-like resonances in the electronic transport. As expected, details of the ring geometry and ribbons are important in determining the precise chemical potential values for optimal performance. Different configurations of attached aromatic molecules (single and double molecules) at the graphene nanoribbon edges are addressed. Our findings show that the presence of a molecule induces a gap formation in the metallic pristine GNRs, and a pronounced peak of the Seebeck coefficient is revealed for low chemical potential values, independent of the molecule length. Other features on the Seebeck spectra are found to depend on the electronic nature of the GNRs and on the molecule length and distribution. We have shown that by playing with them, it is possible to design better thermoelectric devices based on GNRs.

Optical properties of graphene nanocones under electric and magnetic fields.

Here we present a theoretical study of the optical properties of graphene nanocones tuned by external electric and magnetic fields. We investigate the effects of the size and topology of the carbon nanostructures on the density of states and on the electro- and magneto-absorption of linearly polarized electromagnetic radiation in different nanocone geometries. We find that the electric field induces changes in the electric charge distribution mainly at the cone edges. In the infrared range the absorption coefficient shows a peculiar dependence on the electric field (magnitude and direction) and on the photon polarization for all investigated structures. Our results suggest that the electric field may be used to control the electric charge at the apex and for a selective light absorption. The presence of an axial magnetic field induces new features in the nanocone density of states due to the induced localization effects. For high fields the density of states exhibits a sequence of peaks resembling the graphene Landau spectra. The magneto-absorption spectra present a series of resonances strongly sensitive to the photon polarization opening routes for manipulation of the optical responses.

Fano resonances in hexagonal zigzag graphene rings under external magnetic flux.

We study transport properties of hexagonal zigzag graphene quantum rings connected to semi-infinite nanoribbons. Open two-fold symmetric structures support localized states that can be traced back to those existing in the isolated six-fold symmetric rings. Using a tight-binding Hamiltonian within the Green's function formalism, we show that an external magnetic field promotes these localized states to Fano resonances with robust signatures in transport. Local density of states and current distributions of the resonant states are calculated as a function of the magnetic flux intensity. For structures on corrugated substrates we analyze the effect of strain by including an out-of-plane centro-symmetric deformation in the model. We show that small strains shift the resonance positions without further modifications, while high strains introduce new ones.

Magnetic response of zigzag nanoribbons under electric fields.

Spin excitations in zigzag graphene nanoribbons are studied when the system is subjected to an electric field in the transversal direction. The magnetic properties and the lifetime of the spin excitations are systematically investigated and compared using a tight-binding electron-electron model treated by a mean-field Hubbard model. The effects of electron-hole asymmetry introduced by next-nearest neighbor hopping are also investigated. We show that by increasing the electric field, the antiferromagnetic correlations between the edges of the nanoribbons are decreased due to a reduction of the magnetic moments. The results show that the spin wave lifetime may be controlled by the intensity of the transversal electric field, indicating that zigzag nanoribbons may be considered great candidates for future spintronic applications.

Helicoidal fields and spin polarized currents in carbon nanotube-DNA hybrids.

We report on theoretical studies of electronic transport in the archetypical molecular hybrid formed by DNA wrapped around single-walled carbon nanotubes (CNTs). Using a Green's function formalism in a π-orbital tight-binding representation, we investigate the role that spin-orbit interactions play on the CNT in the case of the helicoidal electric field induced by the polar nature of the adsorbed DNA molecule. We find that spin polarization of the current can take place in the absence of magnetic fields, depending strongly on the direction of the wrapping and length of the helicoidal field. These findings open new routes for using CNTs in spintronic devices.

Carbon nanotube bundles under electric field perturbations.

Here we address the important role played by electric fields applied in carbon nanotube bundles in providing convenient scenarios for their use in electronic devices. We show that a gap modulation may be derived depending on the bundle configuration and the details of the applied field configuration. The system is described by a tight binding Hamiltonian and the Green function formalism is used to calculate the local density of states. Small bundles were used to validate our model on the basis of ab initio calculations. Further analysis shows that the number of tubes, geometrical configuration details and field intensities may be controlled to tune the electronic structure close to the Fermi energy, envisaging atomic-scale devices.

Probing optical spectra of carbon nanotubes with external fields.

Here we present a theoretical study of the interplay between electronic and optical properties of carbon nanotubes. External perturbations such as electric and magnetic fields are applied on the systems which are probed by parallel and perpendicularly polarized light sources. We demonstrate that the optical transitions can be fully controlled by the fields. Likewise, extra optical excitations can be induced in different energy ranges of the absorption spectra due to degeneracy splitting of the states. In most of the theoretical works developed in this realm, a remarkable discrepancy between the results obtained via the tight binding approximation and first principle calculations is found. The disagreement can be enhanced when external perturbation fields act on the tubes forcing the realization of demanding charge self-consistent calculations. In this sense, we profit from novel parametrization schemes for the tight binding approach to describe the optical response of nanotubes of any diameter size and with similar accuracy to density functional theory.

Conductance gaps in graphene ribbons designed by molecular aggregations.

The transport properties of graphene nanoribbons with linear benzene-based molecules pinned at the ribbon edges are studied. The systems are described by a single pi-band tight-binding Hamiltonian and by using the Green functions formalism based on real-space renormalization techniques. Different configurations have been considered, such as two and three attached molecules separated by a variable distance d, and the case of a finite array of molecules attached to the ribbon in different geometries (one-side and alternated sequence). In the latter case the conductance behavior is compared with the case of a molecular superlattice-like structure. In these hybrid systems of ribbons with a large number of regular attached foreign structures, we have shown the formation of well-defined energy gaps for which the conductance is completely suppressed. These gaps can be tuned by varying the number, relative distance, and length of the attached molecules. An analysis is performed to understand the nature of the conductance gap and its relation with the foreign molecular structures, providing a mechanism to delineate novel molecular sensors.

Transport properties of graphene nanoribbons with side-attached organic molecules.

In this work we address the effects on the conductance of graphene nanoribbons (GNRs) of organic molecules adsorbed at the ribbon edge. We studied the case of armchair and zigzag GNRs with quasi-one-dimensional side-attached molecules, such as linear poly-aromatic hydrocarbons and poly(para-phenylene). These nanostructures are described using a single-band tight-binding Hamiltonian and their electronic conductance and density of states are calculated within the Green's function formalism based on real-space renormalization techniques. We found that the conductance exhibits an even-odd parity effect as a function of the length of the attached molecules. Furthermore, the corresponding energy spectrum of the molecules can be obtained as a series of Fano antiresonances in the conductance of the system. The latter result suggests that GNRs can be used as a spectrograph sensor device.

Electric field effects on the energy spectrum of carbon nanotubes.

Electronic properties of straight carbon nanotubes under an external electric are investigated, following a single-π-orbital tight binding approximation. Metal-insulator transitions in metallic tubes and energy gap modulations in semiconducting ones were found due to the action of the electric field. Reductions in the tube symmetry operations induced by the field are manifested in the energy spectrum as a function of the angle determined by the field direction and equivalent in-plane atomic positions along the circumferential direction. We find that particular energies in the spectra exhibit a periodic oscillation with this dephasing angle. The range and position of those energies, as well the amplitude of the oscillation, can be properly manipulated by changing the strength and direction of the applied electric field.