Ab initio shallow acceptor levels in gallium nitride
V. Fiorentini, F. Bernardini, A. Bosin, D. Vanderbilt
Abstract
Impurity levels and formation energies of acceptors in wurtzite GaN are predicted ab initio. BeGa is found to be the shallow (thermal ionization energy 0.06 eV); MgGa and ZnGa are mid-deep acceptors (0.23 eV and 0.33 eV respectively); CaGa and CdGa are deep acceptors (0.65 eV); SiN is a midgap trap with high formation energy; finally, contrary to recent claims, CN is a deep acceptor (0.65 eV). Interstitials and heteroantisites are energetically not competitive with substitutional incorporation.
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