Adsorption process, atomic geometry, electronic structure and stability of Si(001)/Te surface

Abstract

The adsorption process, atomic geometry, electronic structure and energetics of a Si(001) surface covered by Te atoms have been studied using first-principles total-energy calculations. Our findings indicate that the Te atoms adsorb in the ‘bridge’ site on the surface Si dimer bond, in agreement with recent experimental results. We have also verified that the Si dimers (underneath adsorbed Te atoms) do not dissociate. The subsequent atomic exchange between the adsorbed Te atom and the surface Si atom, giving rise to an interdiffusion process of Te atoms towards Si substrate, is not an exothermic process. We have considered a number of possible coverages of Te atoms on Si(001) surface and our results indicate that for a coverage of one monolayer (1 ML), the Si(001)/Te-(1×1) surface represents the energetically more stable configuration. For a coverage of 2/3 ML, we have verified the formation of TeSiTe mixed trimers, in a (3×1) reconstructed surface. At 1/3 ML coverage, we have obtained the formation of Si dimers with a single Te atom at the surface, in a (3×1) reconstruction. Finally, for a coverage of 1/2 ML, we have obtained the formation of SiTe mixed dimers, in a (2×1) reconstructed surface, but the calculated formation energy indicates that this atomic configuration is not energetically favourable.