Electronic structures of [1 1 1]-oriented free-standing InAs and InP nanowires.

We report on a theoretical study of the electronic structures of the [1 1 1]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic sp(3)s*, spin-orbit interaction included, nearest-neighbor, tight-binding method. The band structures and the band state wave functions of these nanowires are calculated and the symmetry properties of the bands and band states are analyzed based on the C(3v) double point group. It is shown that all bands of these nanowires are doubly degenerate at the Γ-point and some of these bands will split into non-degenerate bands when the wave vector k moves away from the Γ-point as a manifestation of spin-splitting due to spin-orbit interaction. It is also shown that the lower conduction bands of these nanowires all show simple parabolic dispersion relations, while the top valence bands show complex dispersion relations and band crossings. The band state wave functions are presented by the spatial probability distributions and it is found that all the band states show 2π/3-rotation symmetric probability distributions. The effects of quantum confinement on the band structures of the [1 1 1]-oriented InAs and InP nanowires are also examined and an empirical formula for the description of quantization energies of the lowest conduction band and the highest valence band is presented. The formula can simply be used to estimate the enhancement of the band gaps of the nanowires at different sizes as a result of quantum confinement.