Properties of amorphous GaN from first-principles simulations

B. Cai, D. A. Drabold

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27 Scopus citations


Amorphous GaN (a-GaN) models are obtained from first-principles simulations. We compare four a-GaN models generated by "melt-and- quench" and the computer alchemy method. We find that most atoms tend to be fourfold, and a chemically ordered continuous random network is the ideal structure for a-GaN albeit with some coordination defects. Where the electronic structure is concerned, the gap is predicted to be less than 1.0 eV, underestimated as usual by a density functional calculation. We observe a highly localized valence tail and a remarkably delocalized exponential conduction tail in all models generated. Based upon these results, we speculate on potential differences in n- and p-type doping. The structural origin of tail and defect states is discussed. The vibrational density of states and dielectric function are computed and seem consistent with experiment.

Original languageEnglish
Article number075216
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number7
StatePublished - Aug 15 2011


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