states (each involving a ruptured Se chain at the vacancy position; Fig. ) as indicated by the smaller mass-weighted displacements (DQ) between equilibrium geometries in Fig. . Charge carrier capture rates are typically expected to be roughly inverse-exponentially dependent on the energetic distance of the defect level to the corresponding band-edge, based on the strength of coupling between defect and band-edge electronic states. This trend is partly witnessed here, with hole capture rates decreasing for V Se levels further from the VBM;