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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