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}, 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 nongapped metallic band structure. In addition, we evidence that the ladder antiphase boundary (APB) configurations more significantly impact 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.

• Received 7 June 2022
• Revised 26 September 2022
• Accepted 30 September 2022

DOI:https://doi.org/10.1103/PhysRevB.106.165310