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Theory of hydrogen in diamond

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon


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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 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 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 H-2*, may form part of the hydrogen accumulation layer detected in some plasma studies.

Publication metadata

Author(s): Goss JP, Jones R, Heggie MI, Ewels CP, Briddon PR, Oberg S

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2002

Volume: 65

Issue: 11

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.65.115207


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