Surprising stability of neutral interstitial hydrogen in diamond and cubic BN
Abstract
We report that in virtually all semiconductors and insulators, hydrogen interstitials (Hi) 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 Hi in diamond and cubic BN. In diamond, Hi is a very strong positive-U center, and the H0icharge 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.
- Authors:
-
- Univ. of California, Santa Barbara, CA (United States); Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials
- Univ. of California, Santa Barbara, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1253159
- Grant/Contract Number:
- DMR-1434854; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 28; Journal Issue: 6; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; hydrogen impurities; diamond and cubic BN; first-principles calculations; wide-band-gap semiconductors; semiconductor doping
Citation Formats
Lyons, J. L., and Van de Walle, C. G. Surprising stability of neutral interstitial hydrogen in diamond and cubic BN. United States: N. p., 2016.
Web. doi:10.1088/0953-8984/28/6/06lt01.
Lyons, J. L., & Van de Walle, C. G. Surprising stability of neutral interstitial hydrogen in diamond and cubic BN. United States. https://doi.org/10.1088/0953-8984/28/6/06lt01
Lyons, J. L., and Van de Walle, C. G. Thu .
"Surprising stability of neutral interstitial hydrogen in diamond and cubic BN". United States. https://doi.org/10.1088/0953-8984/28/6/06lt01. https://www.osti.gov/servlets/purl/1253159.
@article{osti_1253159,
title = {Surprising stability of neutral interstitial hydrogen in diamond and cubic BN},
author = {Lyons, J. L. and Van de Walle, C. G.},
abstractNote = {We report that in virtually all semiconductors and insulators, hydrogen interstitials (Hi) 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 Hi in diamond and cubic BN. In diamond, Hi is a very strong positive-U center, and the H0icharge 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.},
doi = {10.1088/0953-8984/28/6/06lt01},
journal = {Journal of Physics. Condensed Matter},
number = 6,
volume = 28,
place = {United States},
year = {Thu Jan 21 00:00:00 EST 2016},
month = {Thu Jan 21 00:00:00 EST 2016}
}
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Works referencing / citing this record:
Electronic structure of GaP/Si (001) heterojunctions and the role of hydrogen passivation
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