Solving the structural model for the Si(001)–In(4×3) surface

Abstract

The atomic geometry, energetic, and scanning tunneling microscopy (STM) simulations of the In-induced Si(001)-(4×3) surface have been investigated using first-principles total energy calculations. We have studied three distinct (4×3) structural models, which have been proposed based on STM and x-ray diffraction experiments. The energetic stability calculations indicate that the (4×3) model formed by In–Si–In mixed trimer is the most stable structure. In addition, we have simulated the STM images (for occupied states) of these three models. Our STM image for the In–Si–In mixed trimer structure presents a good agreement with the experimentally observed single central protrusion localized on the top-layer Si atom. Also, the calculated equilibrium atomic geometry of the In–Si–In mixed trimer model presents a good agreement with the experimentally obtained x-ray diffraction results. The other two proposed models are energetically less favorable by as much as 0.2 eV/(1×1) compared to the mixed trimer model.