First-principles study of Si(111)-In reconstruction

Using first-principles total-energy calculations, structural properties of the Si(111) 31 × 31 -In reconstruction have been studied. New refined structural model of the reconstruction has been proposed which adopts 17 In atoms and 31 Si atoms. The model is characterized by the reasonably low surface energy and demonstrates good correspondence between simulated and experimental scanning tunneling microscopy images. Calculations reveal semiconducting nature of the model structure in agreement with experiment.