| 1. |
- Goss, J.P., et al.
(author)
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First principles studies of H in diamond
- 2001
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In: Physica status solidi. A, Applied research. - 0031-8965 .- 1521-396X. ; 186:2, s. 263-8
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Journal article (peer-reviewed)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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| 2. |
- Goss, J. P., et al.
(author)
-
Theory of hydrogen in diamond
- 2002
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 65:11
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Journal article (peer-reviewed)abstract
- Ab initio cluster and supercell methods are used to investigate the local geometry and optical properties of hydrogen defects in diamond. For an isolated impurity, the bond-centered site is found to be lowest in energy, and to possess both donor and acceptor levels. The neutral defect possesses a single local mode with a 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 H2* 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 around 1.8 eV in agreement with experiment. We also investigate complexes of hydrogen with phosphorus and nitrogen. The binding energy of H with P is too low to lead to a significant codoping effect. A hydrogen-related vibrational mode of the N-H defect, and its isotopic shifts, are close to the commonly observed 3107-cm-1 line, and we tentatively assign this center to the defect. Hydrogen is strongly bound to dislocations which, together with H2*, may form part of the hydrogen accumulation layer detected in some plasma studies.
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