Predicted band structures of III-V semiconductors in wurtzite phase

TL;DR

This paper calculates the electronic band structures of nine III-V semiconductors in the wurtzite phase, providing new data on their band gaps, effective masses, and spin-splitting, which are crucial for device applications.

Contribution

The study offers the first comprehensive transfer empirical pseudopotential calculations of wurtzite III-V semiconductors, including spin-orbit effects, with results aligning well with available experimental data.

Findings

All materials have direct band gaps.

Calculated band gaps agree with experimental data where available.

Large spin-splitting coefficients suggest potential for spintronic devices.

Abstract

While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures of wurtzite III-V semiconductors are poorly characterized. We have calculated the electronic band structure for nine III-V semiconductors in the wurtzite phase using transferable empirical pseudopotentials including spin-orbit coupling. We find that all the materials have direct gaps. Our results differ significantly from earlier {\it ab initio} calculations, and where experimental results are available (InP, InAs and GaAs) our calculated band gaps are in good agreement. We tabulate energies, effective masses, and linear and cubic Dresselhaus zero-field spin-splitting coefficients for the zone-center states. The large zero-field spin-splitting coefficients we find may lead to new functionalities for designing devices that manipulate spin degrees of freedom.