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Density functional studies of muonium in nitrogen aggregate containing diamond: the Mu(X) centre

Lookup NU author(s): KHALED Etmimi, Professor Jon Goss, Professor Patrick Briddon, Abdusalam Gsiea

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Abstract

Diamond has potential as a wide band-gap semiconductor with high intrinsic carrier mobility, thermal conductivity and hardness. Hydrogen is involved in electrically active defects in chemical vapour deposited diamond, and muonium, via muon spin spectroscopy, can provide useful characterization for the configurations adopted by H atoms in a crystalline material. We present the results of a computational investigation into the structure of the Mu(X) centre proposed to be associated with nitrogen aggregates. We find that the propensity of hydrogen or muonium to chemically react with the lattice makes the correlation of Mu(X) with nitrogen aggregates problematic, and suggest alternative structures.

Publication metadata

Author(s): Etmimi KM, Goss JP, Briddon PR, Gsiea AM

Publication type: Article

Publication status: Published

Journal: Journal of Physics: Condensed Matter

Year: 2009

Volume: 21

Issue: 36

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd.

URL: http://dx.doi.org/10.1088/0953-8984/21/36/364211

DOI: 10.1088/0953-8984/21/36/364211

Notes: Article no. 364211

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