Lookup NU author(s): Professor Patrick Briddon
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We present the results of theoretical calculations of the structure, diffusion and rotational energies, and the ro-vibrational modes, of the hydrogen molecule in the hexagonal part of 4H-SiC and in 2H-GaN. In both materials, the molecule is stable and aligned along the c-axis. Its rotational barrier is sufficiently large that ortho- and para-forms have almost degenerate ro-vibrational modes. The origin of two modes at 4090 and 4110 cm-1 attributed to molecules observed in multi-transmission FTIR experiments on Mg doped insulating GaN grown by OMVPE is discussed.
Author(s): Eberlein TAG, Huggett L, Jones R, Briddon PR
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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