Wurtzite/Zincblende Crystal Phase GaAs Heterostructures in the Tight Binding Approximation

TL;DR

This paper develops an atomistic tight-binding model to calculate electronic energies in GaAs heterostructures with mixed zincblende and wurtzite phases, aiding the design of next-generation optoelectronic devices.

Contribution

It introduces a compatible tight-binding model for both crystal phases within the same framework, enabling detailed theoretical analysis of crystal phase heterostructures.

Findings

Band gap sensitivity depends on well widths and phase composition.

Experiments are likely near the flat-band limit under typical conditions.

The model explains experimental band gap variations.

Abstract

Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from single-photon emitters to high efficiency LEDs. While there has been a great deal of experimental work developing fabrication processes for these structures, theoretical calculations have been limited due to a lack of atomistic models that are able to incorporate the zincblende and wurtzite within the same structure. Here, we present calculations of the electronic energies in GaAs nanowires containing various thicknesses of zincblende and wurtzite layers using a recently developed tight-binding model for wurtzite III-V semiconductors that is compatible with a zincblende model. By comparing results in the flat-band and the unscreened limits, we explain the sensitivity of experimentally observed band gaps on zincblende and wurtzite well widths. Our calculations suggest that experiments on devices are likely near the flat-band limit under typical operating conditions.