Reconstruction and electronic properties of silicon nanosheets as a function of thickness

Abstract

We have shown, using density functional theory calculations, that the properties of Si nanosheets change as a function of thickness. While Si(111) oriented nanosheets that are 0.56 nm thick (2-layers) display a novel reconstruction, classified as Si(111)-2 × 2 on both surface layers (T. Morishita, M. J. S. Spencer, S. P. Russo, I. K. Snook and M. Mikami, Chem. Phys. Lett., 2011, 506, 221), nanosheets that are up to a thickness of 1.42 nm show the Si(111)-2 × 1 surface reconstruction, that is seen on the bulk Si(111) surface, on both sides of the nanosheet. For these thicker nanosheets, the relative orientation of the π-chain structure on each surface of the nanosheet can either be the same or different, resulting in unique electronic properties. When the orientation is the same, there is a widening of the band gap, indicating that the interaction between the surface π-chains is not present when they are oriented in different directions. The electronic properties of the nanosheets approach those of the bulk by 1.42 nm thick. The variation in structural and electronic properties of Si nanosheets with different thicknesses, as shown in this study, highlights the novelty of these materials and their significance for applications in electronic device technologies.