Electronic structure models of phosphorus 0-doped silicon
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Copyright © 2009 The American Physical Society
We report a density-functional theory treatment of phosphorus 0-doped silicon. Using large asymmetric unit cells with up to 800 atoms, we obtain first-principles doping potentials, band energies, and donor-electron distributions. The explicit and nonempirical description of both valence and donor electrons improves upon previous models of this system. The effects of overlapping 0-doping potentials in smaller systems are adequately captured using a uniform band alignment shift.
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