Related papers: Metal-to-semiconductor transition in squashed armc…
Two mechanisms that drive metal-to-semiconductor transitions in single-walled carbon nanotubes are theoretically analyzed through a simple tight-binding model. By considering simple structural trends, the results demonstrate that…
The electronic band structure of armchair carbon nanotubes may be considerably modified by potentials with angular dependence. Different angular modes V_q ~ cos(q*theta) have been studied within a tight-binding scheme. Using symmetry…
Angular perturbations modify the band structure of armchair (and other metallic) carbon nanotubes by breaking the tube symmetry and may induce a metal-semiconductor transition when certain selection rules are satisfied. The symmetry…
The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {\it…
We report a numerical study of the tunnel conductance through the Schottky barrier at the contact between a semiconducting carbon nanotube and a metal electrode. In a planar gate model the asymmetry between the p--doped and the n--doped…
We present an atomistic self-consistent tight-binding study of the electronic and transport properties of metal-semiconducting carbon nanotube interfaces as a function of the nanotube channel length when the end of the nanotube wire is…
The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…
We present a scaling analysis of electronic and transport properties of metal-semiconducting carbon nanotube interfaces as a function of the nanotube length within the coherent transport regime, which takes fully into account atomic-scale…
Electronic properties of metal-finite semiconducting carbon nanotube interfaces are studied as a function of the nanotube length using a self-consistent tight-binding theory. We find that the shape of the potential barrier depends on the…
In carbon nanotubes, the most abundant defects, caused for example by irradiation or chemisorption treatments, are small perturbing clusters, i.e. bi-site defects, extending over both A and B sites. The relative positions of these…
Disorder effects on the density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a…
We study the electronic transport through uniformly bent carbon nanotubes. For this purpose, we describe the nanotube with the tight-binding model and calculate the local current flow by employing non-equilibrium Green's functions (NEGF) in…
Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent…
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…
We present an atomistic self-consistent study of the electronic and transport properties of semiconducting carbon nanotube in contact with metal electrodes of different work functions, which shows simultaneous electron and hole doping…
We present an ab initio study of spin dependent transport in armchair carbon nanotubes with transition metal adsorbates, iron or vanadium. We neglect the effect of tube curvature and model the nanotube by graphene with periodic boundary…
Fullerene functionalized carbon nanotubes -- NanoBuds -- form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
The conditions necessary for a nanotube junction connecting a metallic and semiconducting nanotube to rectify the current are theoretically investigated. A tight binding model is used for the analysis, which includes the Hartree-Fock…
We investigate theoretically the switching characteristics of semiconducting carbon nanotubes connected to gold electrodes under an external (gate) electric field. We find that the external introduction of holes is necessary to account for…