Theory of hydrogen in diamond

Goss, J. P.; Jones, R.; Heggie, M. I.; Ewels, Christopher P.; Briddon, P.R.; Öberg, Sven

doi:10.1103/physrevb.65.115207

Cited by 184 publications

(209 citation statements)

References 66 publications

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“…As in previous work [3], we find that in the 0 and − charge states H i adopts a bond-centered (BC) configuration, in which the impurity is situated between two C atoms accompanied by a significant outward relaxation of the C atoms. In the BC configuration for H 0 i shown in Fig.…”

Section: Atomic and Electronic Structuresupporting

confidence: 61%

“…The shortcomings are illustrated by the inconsistency between these two studies, which aside from the exchange-correlation functional use the same techniques: Ref. [3] reports U =+0.5 eV, while Ref. [4] reports U =+1.7 eV.…”

Section: Introductionmentioning

confidence: 99%

“…One exception to this almost universal behavior has been identified: based on density functional theory (DFT) calculations, H i in diamond was found to exhibit positive-U behavior [3,4]. However, those calculations were performed within the local density approximation (LDA) [3] or generalized gradient approximation (GGA) [4], both of which underestimate semiconductor band gaps and do not quantitatively predict defect transition levels [5].…”

Section: Introductionmentioning

confidence: 99%

“…While the positive-U behavior of H i calculated here is in qualitative agreement with previous work, the transition levels and U value are markedly different. Previous calculations using the LDA [3] found that the (+/0) level occurred at 2.60 eV above the VBM, and the (0/-) level at 3.10 eV, resulting in a U value of 0.5 eV. Calculations based on GGA [4], in contrast, found a (+/0) level at 1.30 eV and a (0/-) level at 3.00 eV above the VBM, and thus…”

Section: Formation Energies and Charge-state Transition Levelsmentioning

confidence: 99%

“…However, those calculations were performed within the local density approximation (LDA) [3] or generalized gradient approximation (GGA) [4], both of which underestimate semiconductor band gaps and do not quantitatively predict defect transition levels [5]. The shortcomings are illustrated by the inconsistency between these two studies, which aside from the exchange-correlation functional use the same techniques: Ref.…”

Section: Introductionmentioning

confidence: 99%

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Surprising stability of neutral interstitial hydrogen in diamond and cubic BN

Lyons

Walle

2016

J. Phys.: Condens. Matter

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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 H 0 i charge 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. These results highlight the unique behavior of Hi in these covalent wide-band-gap semiconductors.

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Section: Atomic and Electronic Structuresupporting

confidence: 61%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Formation Energies and Charge-state Transition Levelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Surprising stability of neutral interstitial hydrogen in diamond and cubic BN

Lyons

Walle

2016

J. Phys.: Condens. Matter

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First Principles Study of the Self-Interstitial Defect in Diamond

Goss

Jones

Shaw

et al. 2001

phys. stat. sol. (a)

Self Cite

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Subject classification: 61.72.Ji; 71.55.Cn; 76.30.Mi; S5First principles techniques have been employed to examine the isolated self-interstitial in diamond. The assignment of the R2 EPR center to the self-interstitial has been questioned because of the small fine structure term. We have calculated the spin-spin interaction tensor, which resolves the problem. We have also modeled the optical proberties of I 1 , and propose an inversion-doubling process to give rise to the 6 meV splitting of the ground and first excited states. The 1.685 and 1.859 eV lines can then be understood as being transitions between states made up from the p-orbitals on the three-fold coordinated C atoms. Our calculated piezospectroscopic tensor also agress with experiment.

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