Structure of Isolated Oxygen Impurity States in InN

The electron state structure of isolated interstitial O atoms in real InN (containing clusters of InN, clusters of InON and clusters of non-stoichiometric InN:In) is the subject of investigation in this paper. It is shown that for the interstitial O atoms the corresponding symmetry is equivalent to that of an O atom in vacuum if the dielectric permittivity of InN is considered, and therefore the hydrogen like impurity atom analysis can be applied for isolated interstitial O atoms hosted in a real InN lattice. It is found that: i) If the O atom is interstitially incorporated in a cluster of pure InN the impurity state has an energy of -5.11 eV, which acts as a donor level with ionization energy +0.06 eV, and also this state is a donor level with an ionization energy of -0.02 eV for a cluster of InON if this cluster occurs at a distance of less than 30 Angstroms; ii) The impurity state has energy -5.15 eV if the O atom is interstitially incorporated in a cluster of InON, which acts as a donor level with ionization energy +0.02 eV, and also this state is a donor level with ionization energy +0.10 eV for a cluster of InN if this cluster occurs on a distance less than 60 Angstroms from the O atom. iii) If the O atom is interstitially incorporated in cluster of non-stoichiometric InN:In the impurity state has energy -5.38 eV, which is in the valence band of this cluster. However this state acts as donor level for both cluster of InN and cluster of InON if they are on distance less that 59 Angstroms from the O atom. The donor ionization energy for the first cluster is +0.33 eV, and for the second cluster it is +0.25 eV.