skip to main content

DOE PAGESDOE PAGES

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.
Authors:
 [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
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
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE
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
OSTI Identifier:
1253159

Lyons, J. L., and Van de Walle, C. G.. Surprising stability of neutral interstitial hydrogen in diamond and cubic BN. United States: N. p., 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. doi:10.1088/0953-8984/28/6/06lt01.
Lyons, J. L., and Van de Walle, C. G.. 2016. "Surprising stability of neutral interstitial hydrogen in diamond and cubic BN". United States. doi: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 = {2016},
month = {1}
}