Nitrogen defects in wide band gap oxides: defect equilibria and electronic structure from first principles calculations
Abstract
The as well as
and
in MgO, CaO, SrO, Al2O3, In2O3, Sc2O3, Y2O3, La2O3, TiO2, SnO2, ZrO2, BaZrO3, and SrZrO3. The NqO acceptor level is found to be deep and the binding energy of NH×O with respect to
and
is found to be significantly negative, i.e. binding, in all of the investigated
predominates at higher temperatures (>900 K for most of the
is found to introduce isolated N-2p states within the band gap, while the N-2p states of NH×O are shifted towards, or overlap with the VBM. Finally, we assess the effect of