Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

Abstract: We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, spin-orbit inteaction included, tight-binding models, and the band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are double degenerate. Furthermore, although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands show rich and complex structures. In particular, the topmost valence bands of these nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed and top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the \Gamma-point are again double degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the \Gamma-point. Furthermore, although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure but, instead, a single maximum structure with its maximum at a wave vector slightly away from the \Gamma-point. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires.