Ab initio study of the silicon-bismuth interface: Bismuth nanolines and bismuth-covered silicon nanoparticles

The silicon/bismuth interface has been explored by accurate density functional theory calculations which suggest the possibility of designing various Si/Bi functionalizable nanostructures besides the well-known, but not so well understood, infinite bismuth nanolines grown on silicon substrates. Such nanostructures include finite bismuth nanolines embedded in silicon nanocrystals and nanotubes as well as bismuth-covered silicon nanocrystalline quantum dots, which present very interesting and intriguing properties. These novel properties, which include localized magnetic moments on specific bismuth defect sites could be useful for the development of nanoscale optoelectronic and opto-magnetic switches, among others.