Atomic structure of the Te/Si(100)-(2x1) surface

We investigated the atomic structure of the Te/Si(100)‐(2×1) surface using the density functional theory. A new model of reconstruction for this surface, based on a two-layers scheme, is proposed. In this model, Te atoms are situated in twofold bridge sites in the first two layers. Small shifts of Te atoms, with respect to the perfect bridge positions, are noticed in one of the two layers and probably give rise to a slightly disordered surface. This model is in agreement with all the experimental data available and in particular with the experimentally observed Te coverage of one monolayer. Comparison between total energies obtained for this surface and the Te/Si(100)‐(1×1) surface shows a better stability for the (2×1) in agreement with what has been reported in the literature.