Lookup NU author(s): Professor Patrick Briddon
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Ab initio calculations on hydrogen complexes with Mg and Be impurities in c-BN are reported. We find that both impurities are acceptors and both bind H to form passive defects. However, their structures are different. For Be-H, the H atom lies at a puckered bond-centre configuration similar to that of C-H in GaAs, while in Mg-H, the H atom lies at a site anti-bonding to a N neighbour of the impurity. The hydrogen-related vibrational modes of the two complexes are also reported.
Author(s): Pinho NMC, Torres VJB, Jones R, Briddon PR, Oberg S
Publication type: Article
Publication status: Published
Journal: Journal of Physics Condensed Matter
ISSN (print): 0953-8984
ISSN (electronic): 1361-648X
Publisher: Institute of Physics Publishing Ltd.
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