Size Limits on Doping Phosphorus into Silicon Nanocrystals
Tzu-Liang ChanCenter for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, University of Texas, Austin, Texas 78712, and Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138Murilo L. TiagoCenter for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, University of Texas, Austin, Texas 78712, and Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138Efthimios KaxirasCenter for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, University of Texas, Austin, Texas 78712, and Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138James R. ChelikowskyCenter for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, University of Texas, Austin, Texas 78712, and Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138
2007en
ABI
Annotatsiya
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.
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