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.

中文翻译：

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GaSb和InSb半导体的（001）表面重构的第一性原理研究

摘要

在GaSb和InSb半导体的（001）表面上以（2×4），（4×2），c（4×4）和（4×3）对称的结构重建的原子和电子结构被研究。投影机增强波方法。结果表明，在富阳离子极限内，重建β2（2×4）在GaSb（001）表面上是稳定的，而在InSb情况下，α2（2×4）重建的能量最低。重建c发现具有三个锑二聚体的（4×4）在富含Sb的范围内稳定。GaSb（001）表面的化学计量组成附近的结构α（4×3）和β（4×3）稳定，这与实验数据一致。讨论了具有最低表面能的（4×3）重构的电子结构。在（4×3）结构的情况下，揭示了阳离子化学成分对结构和表面态局部化的弱影响。在某些重建结构（4×2）和（2×4）的表面能与阳离子和阴离子的原子半径之差之间建立了相关性。