Quantum confinement effect in Si/Ge core-shell nanowires: First-principles calculations

The electronic structure of Si/Ge core-shell nanowires along the [110] and [111] directions are studied with first-principles calculations. We identify the near-gap electronic states that are spatially separated within the core or the shell region, making it possible for a dopant to generate carriers in a different region. The confinement energies of these core and shell states provide an operational definition of the band offset, which is not only size dependent but also component dependent. The optimal doping strategy in Si/Ge core-shell nanowires is proposed based on these energy results.