title: Size limits on doping phosphorus into silicon nanocrystals.
abstract: We studied the electronic properties of phosphorus-doped silicon nanocrystals using the real-space first-principles pseudopotential method. We simulated nanocrystals with a diameter of up to 6 nm and made a direct comparison with experimental measurement for the first time for these systems. Our calculated size dependence of hyperfine splitting was in excellent agreement with experimental data. We also found a critical nanocrystal size below which we predicted that the dopant will be ejected to the surface.
authors.affiliation: Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA.
authors.forename: T-L
authors.initials: TL
authors.lastname: Chan
authors.forename: Murilo L
authors.initials: ML
authors.lastname: Tiago
authors.forename: Efthimios
authors.initials: E
authors.lastname: Kaxiras
authors.forename: James R
authors.initials: JR
authors.lastname: Chelikowsky
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D004553:Electric Conductivity; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D036103:Nanotechnology / Q000379:methods*; D010316:Particle Size; D010758:Phosphorus / Q000737:chemistry*; D012666:Semiconductors; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D046911:Macromolecular Substances; D010758:Phosphorus; D012825:Silicon