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First Principles Studies of H in Diamond

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

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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.


Publication metadata

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

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi (A) Applied Research

Year: 2001

Volume: 186

Issue: 2

Pages: 263-268

ISSN (print): 0031-8965

ISSN (electronic): 1521-396X

Publisher: Wiley - VCH Verlag GmbH & Co

URL: http://dx.doi.org/10.1002/1521-396X(200108)186:2<263::AID-PSSA263>3.0.CO;2-M

DOI: 10.1002/1521-396X(200108)186:2<263::AID-PSSA263>3.0.CO;2-M


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