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Bistable N-2-H complexes: The first proposed structure of a H-related colour-causing defect in diamond

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

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Abstract

We examine the hydrogenated substitutional nitrogen pair defect, N-2-H, in diamond, with different charge states using density functional theory calculations. Neutral N-2-H is predicted to exhibit optical absorption in the 600 nm to near infrared range, hence contributing to colour. We suggest that it may be representative of a family of nitrogen-hydrogen complexes, which due to covalent nitrogen-hydrogen bonding could explain several observed absorptions. Changing the charge state leads to spontaneous geometric rearrangements, and we find the neutral charge state is thermodynamically metastable. The resultant negative-U behaviour suggests it is unstable as a donor. The structural changes with charge state may contribute to the thermochromic and photochromic behaviour of the so-called "chameleon" diamonds. (C) 2011 Elsevier B.V. All rights reserved.

Publication metadata

Author(s): Goss JP, Ewels CP, Briddon PR, Fritsch E

Publication type: Article

Publication status: Published

Journal: Diamond and Related Materials

Year: 2011

Volume: 20

Issue: 7

Pages: 896-901

Print publication date: 14/05/2011

ISSN (print): 0925-9635

ISSN (electronic):

Publisher: Elsevier SA

URL: http://dx.doi.org/10.1016/j.diamond.2011.05.004

DOI: 10.1016/j.diamond.2011.05.004

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