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Ab initio study of Tl on Si(111)‐(3 × 1) surface

The surface reconstruction, (3 × 1), induced by Tl adsorption on a Si(111) surface has been studied using first‐principles density‐functional calculations within the generalized gradient approximation. Three different possible adsorption sites have been considered: 1/3 monolayer (ML) of Tl on the Si(111)‐(3 × 1) surface with (i) a T4 site (directly above a second‐layer Si atom), (ii) an H3 site (this site is directly above a fourth‐layer Si atom), and 2/3 ML of Tl adsorption on this surface in (iii) a T4 – H3 site (one Tl atom on a T4 site and the following one on an H3 site). It is calculated that the T4 – H3 site is more favorable than the other two. The stability of the Tl/Si(111)‐(3 × 1) surface can be related to the amount of the Tl coverage and Si = Si double bond. We also present the electronic band structures for the T4 – H3 site as well as the corresponding charge‐density plots.