First-Principle Investigation of the (001) Surface Reconstructions of GaSb and InSb Semiconductors

• Published in: Semiconductors (Woodbury, N.Y.) Vol. 54; no. 7; pp. 742 - 753
• Main Authors: Bakulin, A. V., Kulkova, S. E.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.07.2020; Springer; Springer Nature B.V
• Subjects: Antimony; Atomic radius; Cations; Chemical composition; Dimers; Electronic structure; First principles; Gallium antimonides; Indium antimonide; Interfaces; Intermetallic compounds; Investigations; Magnetic Materials; Magnetism; Physics; Physics and Astronomy; Reconstruction; Semiconductors; Surface energy; Surfaces; Thin Films; III–V semiconductors; surface reconstruction; surface; electronic structure
• ISSN: 1063-7826; 1090-6479
• DOI: 10.1134/S1063782620070027

The atomic and electronic structures of reconstructions with the symmetry (2 × 4), (4 × 2), c (4 × 4), and (4 × 3) on the (001) surface of GaSb and InSb semiconductors are investigated by the projector augmented-wave method. It is shown that the reconstruction β2(2 × 4) is stable on the GaSb(001) surface in the cation-rich limit, while the α2(2 × 4) reconstruction has the lowest energy in the case of InSb. The reconstruction c (4 × 4) with three antimony dimers is found to be stable in the Sb-rich limit. The structures α(4 × 3) and β(4 × 3) are stable near the stoichiometric composition on the GaSb(001) surface, which agrees with the experimental data. The electronic structure of (4 × 3) reconstructions with the lowest surface energy is discussed. In case of (4 × 3) structures the weak influence of the chemical composition of cations on the structure and localization of surface states is revealed. A correlation between the surface energy of certain reconstructions (4 × 2) and (2 × 4) and a difference in the atomic radii of cations and anions is established.