Author(s): Chan TL, Tiago ML, Kaxiras E, Chelikowsky JR
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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.
This article was published in Nano Lett
and referenced in Journal of Biomedical Systems & Emerging Technologies