Theory of hydrogen passivation of shallow-level dopants in crystalline silicon

K. J. Chang and D. J. Chadi
Phys. Rev. Lett. 60, 1422 – Published 4 April 1988
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Abstract

The stable structures, vibrational modes, and passivation mechanisms of an interstitial hydrogen atom in boron- and phosphorus-doped crystalline silicon are determined by an ab initio pseudopotential method. Our calculated formation energies for passivated H-B and H-P complexes are 2.5 and 2.0 eV, respectively, as compared to a binding energy per H of 1.9 eV in an interstitial H2 molecule. The higher dissociation energy of H-B relative to H-P is consistent with recent experimental observations that show a more pronounced hydrogen passivation for shallow acceptors.

  • Received 22 December 1987

DOI:https://doi.org/10.1103/PhysRevLett.60.1422

©1988 American Physical Society

Authors & Affiliations

K. J. Chang and D. J. Chadi

  • Xerox Palo Alto Research Center, Palo Alto, California 94304

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Vol. 60, Iss. 14 — 4 April 1988

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