Bonding arrangements at the Si-SiO2 and SiC-SiO2 interfaces and a possible origin of their contrasting properties

We report ab initio calculations designed to explore the relative energetics of different interface bonding structures. We find that, for Si (001), abrupt (no suboxide layer) interfaces generally have lower energy because of the surface geometry and the softness of the Si-O-Si angle. However, two energetically degenerate phases are possible at the nominal interface layer, so that a mix of the two is the likely source of the observed suboxide and dangling bonds. In principle, these effects may be avoidable by low-temperature deposition. In contrast, the topology and geometry of SiC surfaces is not suitable for abrupt interfaces.

First-principles calculation of transport properties of a molecular device

We report first-principles calculations of the current-voltage ( I-V) characteristics of a molecular device and compare with experiment. We find that the shape of the I-V curve is largely determined by the electronic structure of the molecule, while the presence of single atoms at the molecule-electrode interface play a key role in determining the absolute value of the current. The results show that such simulations would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable.

Atomic arrangement of iodine atoms inside single-walled carbon nanotubes

We report atomic resolution Z-contrast scanning transmission electron microscopy images that reveal the incorporation of I atoms in the form of helical chains inside single-walled carbon nanotubes. Density functional calculations and topological considerations provide a consistent interpretation of the experimental data. Charge transfer between the nanotube walls and the I chains is associated with the intercalation.

Excitonic effects in core-excitation spectra of semiconductors

Core-electron excitation spectra are used widely for structural and chemical analysis of materials, but interpretation of the near-edge structure remains unsettled, especially for semiconductors. For the important Si L(2,3) edge, there are two mutually inconsistent interpretations, in terms of effective-mass excitons and in terms of Bloch conduction-band final states. We report ab initio calculations and show that neither interpretation is valid and that the near-edge structure is in fact dominated by short-range electron-hole interactions even though the only bound excitons are effective-mass-like.