Zn vacancy-donor impurity complexes in ZnO

@article{Frodason2018ZnVI,
  title={Zn vacancy-donor impurity complexes in ZnO},
  author={Ymir Kalmann Frodason and Klaus Magnus Johansen and Tor Svendsen Bj{\o}rheim and Bengt Gunnar Svensson and Andrius Alkauskas},
  journal={Physical Review B},
  year={2018},
  volume={97},
  pages={104109}
}
Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy ($V_{\text{Zn}}$) complexed with common donor impurities in ZnO are reported. Complexing $V_{\text{Zn}}$ with donors successively removes its charge-state transition levels in the band gap, starting from the most negative one. Interestingly, the presence of a donor leads only to modest shifts in the positions of the $V_{\text{Zn}}$ charge-state transition levels… 
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