Original Paper

First Principles Studies of H in Diamond

  1. J.P. Goss1,
  2. R. Jones1,
  3. M.I. Heggie2,
  4. C.P. Ewels2,
  5. P.R. Briddon3,
  6. S. Öberg4

Article first published online: 30 JUL 2001

DOI: 10.1002/1521-396X(200108)186:2<263::AID-PSSA263>3.0.CO;2-M

Issue

physica status solidi (a)

physica status solidi (a)

Volume 186, Issue 2, pages 263–268, August 2001

Additional Information

How to Cite

Goss, J., Jones, R., Heggie, M., Ewels, C., Briddon, P. and Öberg, S. (2001), First Principles Studies of H in Diamond. physica status solidi (a), 186: 263–268. doi: 10.1002/1521-396X(200108)186:2<263::AID-PSSA263>3.0.CO;2-M

Author Information

  1. 1

    School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, UK

  2. 2

    CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, UK

  3. 3

    Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, UK

  4. 4

    Department of Mathematics, University of Luleå, Luleå, S-95187, Sweden

Publication History

  1. Issue published online: 30 JUL 2001
  2. Article first published online: 30 JUL 2001
  3. Manuscript Accepted: 19 MAY 2001
  4. Manuscript Received: 1 MAR 2001

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Keywords:

  • 61.72.Bb;
  • 61.72.Ji;
  • 71.55.Cn;
  • S5

Abstract

Ab initio methods are used to investigate hydrogen defects in diamond. For the isolated impurity, the bond-centered site is found lowest in energy and posses both donor and acceptor levels. The neutral defect possesses a single local mode with very small infrared effective charge, but the effective charge for the negative charge state is much larger. H+ is calculated to be very mobile with a low activation barrier. Hydrogen dimers are stable as H*2 defects which are also found to be almost IR-inactive. The complex between B and H is investigated and the activation energy for the reaction B–H → B— + H+ found to be in rasonable agreement with experiment. Hydrogen is strongly bound to dislocations which, together with H*2, may form part of the hydrogen accumulation layer detected in some plasma studies.

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