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Theory of hydrogen in diamond

Goss, JP, Jones, R, Heggie, MI, Ewels, CP, Briddon, PR and Öberg, S (2002) Theory of hydrogen in diamond Physical Review B - Condensed Matter and Materials Physics, 65 (11). pp. 1152071-11520713.

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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.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Goss, JP
Jones, R
Ewels, CP
Briddon, PR
Öberg, S
Date : 15 March 2002
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:42
Last Modified : 24 Jan 2020 22:43

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