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

Abstract

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.

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Funding

This  work  is performed according to the Government research assignment for ISPMS SB RAS, project no. III.23.2.8, and the Competitiveness Improvement Program of Tomsk State University. Numerical calculations are carried out using the SKIF-Siberia supercomputer at the Tomsk State University.

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Correspondence to A. V. Bakulin.

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Translated by N. Korovin

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Bakulin, A.V., Kulkova, S.E. First-Principle Investigation of the (001) Surface Reconstructions of GaSb and InSb Semiconductors. Semiconductors 54, 742–753 (2020). https://doi.org/10.1134/S1063782620070027

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Keywords:

  • III–V semiconductors
  • (001) surface
  • surface reconstruction
  • electronic structure