Study of Surface Stability and Electronic Structure of a Bi-terminated InAs (001) Surface Based on Ab Initio Calculations

In the present work, we have performed a detailed study on the influence of Bi adsorption on the structural and electronic properties of the InAs (001) surface. We have considered five prototypes of Bi/InAs (001)-β2(2 × 4) and α2(2 × 4) structures with different Bi coverage Θ. We have revealed that the substitution of As dimers by Bi atoms introduces structural and geometrical change on the InAs (001) surface. At As-rich conditions, our obtained results prove that the increasing of Bi coverage Θ can stabilize the Bi/InAs (001) structure. The electronic structure of the β2 and α2 are also presented.