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

Lipin Chen (1, 2, 3) , Laurent Pedesseau (2) , Yoan Léger (2) , Nicolas Bertru (2) , Jacky Even (2) , Charles Cornet (2)

1 TUST - Tianjin University of Science and Technology
2 FOTON - Institut des Fonctions Optiques pour les Technologies de l'informatiON
3 LPS - Laboratoire de Physique des Solides

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.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Lipin Chen, Laurent Pedesseau, Yoan Léger, Nicolas Bertru, Jacky Even, et al.. Antiphase boundaries in III-V semiconductors: Atomic configurations, band structures, and Fermi levels. Physical Review B, 2022, 106 (16), pp.165310. ⟨10.1103/PhysRevB.106.165310⟩. ⟨hal-03966732⟩