Electronic bands of III-V semiconductor polytypes and their alignment

TL;DR

This paper calculates and compares the electronic band structures of various III-V semiconductor polytypes using a high-accuracy method, providing insights into band alignments and offsets relevant for heterocrystalline junctions.

Contribution

It introduces a high-accuracy calculation scheme for polytype band structures and derives band offsets based on branch-point energies, aiding understanding of heterojunction properties.

Findings

Computed band structures for six III-V compounds across four polytypes.

Derived conduction and valence band offsets between polytypes.

Explained experimental heterojunction properties in III-V nanowires.

Abstract

The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme, the LDA-1/2 method. The results are used to derive band offsets $\Delta E_c$ and $\Delta E_v$ for the conduction and valence bands between two polytypes. The alignment of the band structures is based on the branch-point energy $E_{\rm BP}$ for each polytype. The aligned electronic structures are used to explain properties of heterocrystalline but homomaterial junctions. The gaps and offsets allow to discuss spectroscopic results obtained recently for such junctions in III-V nanowires.