k.p theory of freestanding narrow band gap semiconductor nanowires

Abstract: We report on a theoretical study of the electronic structures of freestanding nanowires made from narrow band gap semiconductors GaSb, InSb and InAs. The nanowires are described by the eight-band k.p Hamiltonians and the band structures are computed by means of the finite element method in a mixture basis consisting of linear triangular elements inside the nanowires and constrained Hermite triangular elements near the boundaries. The nanowires with two crystallographic orientations, namely the [001] and [111] orientations, and with different cross-sectional shapes are considered. For each orientation, the nanowires of the three narrow band gap semiconductors are found to show qualitatively similar characteristics in the band structures. However, the nanowires oriented along the two different crystallographic directions are found to show different characteristics in the valence bands. In particular, it is found that all the conduction bands show simple, good parabolic dispersions in both the [001]- and [111]-oriented nanowires, while the top valence bands show double-maximum structures in the [001]-oriented nanowires, but single-maximum structures in the [111]-oriented nanowires. The wave functions and spinor distributions of the band states in these nanowires are also calculated. It is found that significant mixtures of electron and hole states appear in the bands of these narrow band gap semiconductor nanowires. The wave functions exhibit very different distribution patterns in the nanowires oriented along the [001] direction and the nanowires oriented along the [111] direction. It is also shown that single-band effective mass theory could not reproduce all the band state wave functions presented in this work.