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Title: Surprising stability of neutral interstitial hydrogen in diamond and cubic BN

We report that in virtually all semiconductors and insulators, hydrogen interstitials (H i) act as negative-U centers, implying that hydrogen is never stable in the neutral charge state. Using hybrid density functional calculations, we find a different behavior for H i in diamond and cubic BN. In diamond, H i is a very strong positive-U center, and the H 0 icharge state is stable over a Fermi-level range of more than 2 eV. In cubic BN, a III-V compound similar to diamond, we also find positive-U behavior, though over a much smaller Fermi-level range. Finally, these results highlight the unique behavior of Hi in these covalent wide-band-gap semiconductors.
 [1] ;  [2]
  1. Univ. of California, Santa Barbara, CA (United States); Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials
  2. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Grant/Contract Number:
DMR-1434854; AC02-05CH11231
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 28; Journal Issue: 6; Journal ID: ISSN 0953-8984
IOP Publishing
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
Country of Publication:
United States
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; hydrogen impurities; diamond and cubic BN; first-principles calculations; wide-band-gap semiconductors; semiconductor doping
OSTI Identifier: