Free-Standing 2D Silicon Nanocrystals Stabilized with Perfluorophenyl Ligands: Experiment and Ab Initio Research

Silicon (Si) is currently the basis of most of nanodevice technology, therefore ultrathin materials based on Si have the great advantage of easy integration into existing circuitry. First flat silicon nanoparticles have been obtained with perfluorophenyl (PFPh) ligand coating. The size of these particles varied from 15 to 50 nm. Their thickness evaluated with the atomic force microscopy was about 3.3 nm. Based on ab initio DFT calculations we investigate the geometries and electronic structures of free-standing PFPh-stabilized 2D silicon in order to see if such systems have promising electronic and optical properties. We also examined the effect of doping PFPh-stabilized 2D silicon by the Mn atoms.