Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires

Details Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires

2009-07-28

arxiv.org/abs/0907.4853v3

Phys. Rev. B 81, 161301(R) (2010)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.81.161301

We discuss the binding energy E_b of impurities in semiconductors within density functional theory (DFT) and the GW approximation, focusing on donors in nanowires as an example. We show that DFT succeeds in the calculation of E_b from the Kohn-Sham (KS) hamiltonian of the ionized impurity, but fails in the calculation of E_b from the KS hamiltonian of the neutral impurity, as it misses most of the interaction of the bound electron with the surface polarization charges of the donor. We trace this deficiency back to the lack of screened exchange in the present functionals.

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