Related papers: Diffusion and localization in carbon nanotubes and…
We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band…
Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is the study of fully sp$^2$ non-graphitic networks, with…
Recent experimental observations have reported that, rather than randomly distributed, nitrogen atoms may prefer to be located on one of the two sub-lattices of graphene. It has been suggested that such a preference may present a possible…
The transport properties of disordered systems are known to depend critically on dimensionality. We study the diffusion coefficient of a quantum particle confined to a lattice on the surface of a tube, where it scales between the 1D and 2D…
We investigate, in the framework of macroscopic Dirac model, the spectrum, charge density and conductivity of metallic armchair graphene nanoribbons in presence of different mass terms. We reveal the conditions and symmetries governing the…
Semiconducting single-walled carbon nanotubes are studied in the diffusive transport regime. The peak mobility is found to scale with the square of the nanotube diameter and inversely with temperature. The maximum conductance, corrected for…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…
Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the…
We present calculations of electronic quantum transport in graphene nanoribbons with adsorbed H, F, OH and O, based on a tight binding model derived from extended Huckel theory. The relaxed atomic geometries of the adsorbates and graphene…
We investigate the one-dimensional propagation of waves in the Anderson localization regime, for a single-mode, surface disordered waveguide. We make use of both an analytical formulation and rigorous numerical simulation calculations. The…
We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…
We study the edge magnetization and the local density of states of chiral graphene nanoribbons using a {\pi}-orbital Hubbard model in the mean-field approximation. We show that the inclusion of a realistic next-nearest hopping term in the…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
Electronic states and vibrons in carbon nanotube quantum dots have in general different location and size. As a consequence, the conventional Anderson-Holstein model, coupling vibrons to the dot total charge only, may no longer be…
The electron-phonon matrix element for edge states of carbon nanotubes and graphene at zigzag edges is calculated for obtaining renormalized energy dispersion of the edge states. Self-energy correction by electron-phonon interaction…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
Electron transport in a disordered graphene nanoribbon with zigzag edges is crucially affected by a perfectly conducting channel (PCC), which is stabilized if intervalley scattering is ignorable. In the presence of such a PCC, the…
This paper extends an earlier analytical scattering matrix treatment of conductance and localization in coupled two- and three Anderson chain systems for weak disorder when evanescent states are present at the Fermi level. Such states exist…
We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats…