Band folding, strain, confinement, and surface relaxation effects on the electronic structure of GaAs and GaP: from bulk to nanowires

TL;DR

This study links the electronic structures of GaAs and GaP from bulk to nanowires, revealing how band gap nature is influenced mainly by surface relaxation rather than confinement, with implications for nanowire electronic properties.

Contribution

It provides a method to predict nanowire band structures from bulk calculations, clarifies the effects of strain and surface relaxation, and presents first results on biaxial strain effects in GaP nanowires.

Findings

Surface relaxation significantly affects band gap nature.

Confinement mainly opens gaps but does not change their direct/indirect character.

Bulk band calculations can predict nanowire electronic behavior.

Abstract

In this paper we show how to link the electronic structures of two III-V systems, one a direct gap material, GaAs, and the other an indirect gap material, GaP, from their bulks right down to the shape of thin nanowires. GaAs and GaP bulk and nanowire systems are studied in the zincblende and wurtzite structures both free of strain and subjected to biaxial strains perpendicular to the [111]/[0001] direction. We provide an interpretation of the band structure of nanowires, grown along the [111] (zinc-blende structure) and the [0001] (wurtzite structure) directions, in terms of the bulk band structures of the corresponding binary compounds. The procedure reveals the origin of the valence and conduction valleys relevant to determine the nature (direct or indirect) of the band gaps and the kind (direct and pseudodirect) of the valence to conduction transitions. Thus, by calculating only the bulk bands it is possible to describe the behavior of the nanowire bands even for very thin nanowires. The effects on the band structures due to biaxial strain are analogously analyzed, providing for bulk GaP the first results in literature. The role of confinement, and surface relaxation, in determining the nanowire electronic structure of thin nanowires are analyzed separately revealing that the change in the nature of the band gap is due mainly to surface relaxation effects, not confinement. We show that the change for indirect/direct of the gap from the bulk to the 1D systems is mainly due to the competition between the energies of bulk conduction valleys which are differently inuenced by confinement and strain. While the main effect of confinement is to open all gaps it is not necessarily the main cause of the direct/indirect change in the nature of the electronic gap as instead is usually claimed in the literature.