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

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.