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Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon
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We use density functional theory to investigate the optical properties of vacancy di-nitrogen, vacancy-nitrogen-hydrogen and vacancy di-hydrogen defects. The first is a common defect found in irradiated natural type IaA diamonds while the second is found in as-grown CVD diamond. The last has not yet been detected. We find that these defects possess at least two charge states which can lead to photochromic behaviour. In the neutral and negative states, the three defects have optical bands due to internal transitions and two weaker optical absorption bands coming from charge state changes. Thus at least four absorption bands are expected for these defects. Vibrational modes of the hydrogen defects are reported. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Author(s): Goss JP, Briddon PR, Pinto H, Jones R
Publication type: Article
Publication status: Published
Journal: Physica Status Solidi A: Applications and Materials Science
Year: 2010
Volume: 207
Issue: 9
Pages: 2049-2053
Print publication date: 01/09/2010
ISSN (print): 1862-6300
ISSN (electronic): 1862-6319
Publisher: Wiley - VCH Verlag GmbH
URL: http://dx.doi.org/10.1002/pssa.201000010
DOI: 10.1002/pssa.201000010
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