Antiphase boundaries in III-V semiconductors: Atomic configurations, band structures and Fermi levels

TL;DR

This study uses first-principles calculations to analyze the atomic structures and electronic properties of various antiphase boundaries in III-V semiconductors, revealing their impact on band structures and device performance.

Contribution

It provides a comprehensive analysis of how different APB configurations affect electronic properties and device implications in III-V semiconductors, which was previously not fully understood.

Findings

Ladder and zigzag APB configurations lead to different band gaps and metallic behaviors.

Ladder APBs significantly influence Fermi energy levels.

Different band structures affect III-V/Si device operation.

Abstract

Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113} ones, based on first-principle calculations. Especially, we demonstrate how the ladder or zigzag chemical bond configuration can lead for the different cases to a gapped semiconducting band structure, to a gapped metallic band structure or to a non-gapped metallic band structure. Besides, we evidence that the ladder APB configurations impact more significantly the Fermi energy levels than the zigzag APB configurations. We finally discuss how these different band structures can have some consequences on the operation of monolithic III-V/Si devices for photonics or energy harvesting.