Computational study of defect complexes in <i>β</i>-LiGaO2 and their relation to the donor–acceptor-pair recombination

Hybrid functional calculations are presented for defects in LiGaO2 with the fraction of non-local exchange adjusted to reproduce recently reported exciton gap 6.0 eV. We study how defect transition levels main native change respect band edges compared earlier which assumed a smaller bandgap near 5.1 In addition, we consider complexes formed by combining donor GaLi acceptors, VLi and LiGa antisites as function their relative position. These results used tentatively identify photoluminescence bands previously assigned donor–acceptor-pair recombination.