RESUMO
The thermoelectric power (TEP) of single-walled carbon nanotubes (SWNTs) is extremely sensitive to gas exposure history. Samples exposed to air or oxygen have an always positive TEP, suggestive of holelike carriers. However, at fixed temperature the TEP crosses zero and becomes progressively more negative as the SWNTs are stripped of oxygen. The time constant for oxygen adsorption/desorption is strongly temperature dependent and ranges from seconds to many days, leading to apparently "variable" TEP for a given sample at a given temperature. The saturated TEP can be accounted for within a model of strong oxygen doping of the semiconducting nanotubes.
RESUMO
The effects of impurities and local structural defects on the conductance of metallic carbon nanotubes are calculated using an ab initio pseudopotential method within the Landauer formalism. Substitutionally doped boron or nitrogen produces quasibound impurity states of a definite parity and reduces the conductance by a quantum unit (2e(2)/h) via resonant backscattering. These resonant states show strong similarity to acceptor or donor states in semiconductors. The Stone-Wales defect also produces quasibound states and exhibits quantized conductance reduction. In the case of a vacancy, the conductance shows a much more complex behavior than the prediction from the widely used pi-electron tight-binding model.
RESUMO
The effect of oxygenation on the electronic properties of semiconducting carbon nanotubes is studied from first principles. The O2 is found to bind to a single-walled nanotube with an adsorption energy of about 0.25 eV and to dope semiconducting nanotubes with hole carriers. Weak hybridization between carbon and oxygen is predicted for the valence-band edge states. The calculated density of states shows that weak coupling leads to conducting states near the band gap. The oxygen-induced gap closing for large-diameter semiconducting tubes is discussed as well. The influence of oxygen on the magnetic property is also addressed through a spin-polarized calculation and compared to experiment.
RESUMO
We present an ab initio study of the optical properties of alpha-quartz. The absorption spectrum is calculated by solving the Bethe-Salpeter equation for the interacting electron-hole system and found to be in excellent agreement with the measured spectrum up to 10 eV above the absorption threshold. We find that excitonic effects are crucial in understanding the sharp features in the absorption spectrum in this energy range. They are also crucial in the ab initio computation of the static dielectric constant, significantly enhancing its value.
RESUMO
Junctions consisting of two crossed single-walled carbon nanotubes were fabricated with electrical contacts at each end of each nanotube. The individual nanotubes were identified as metallic (M) or semiconducting (S), based on their two-terminal conductances; MM, MS, and SS four-terminal devices were studied. The MM and SS junctions had high conductances, on the order of 0.1 e(2)/h (where e is the electron charge and h is Planck's constant). For an MS junction, the semiconducting nanotube was depleted at the junction by the metallic nanotube, forming a rectifying Schottky barrier. We used two- and three-terminal experiments to fully characterize this junction.
