Polaron states of the full-configuration defects in metal halide perovskites

The systematical analysis for varieties of defects with different depths and lattice relaxation strengths in metal halide perovskites (MHPs) is a challenging task. Here, we study the energy shifts of the full-configuration defects due to the polaron effect based on the all-coupling variational method in MHPs, where these polaron states are formed stemming from different defect species coupling with the longitudinal optical phonon modes via Fr o ¨ hlich mechanism. We find that the polaron effect results in defect levels varying from tens to several hundreds of meV, which are very close to the correction of defect levels due to the defect-polaron effect, especially for these defects migration proved in the recent experiments in MHPs. These results provide the significant enlightenment not only for analyzing the radiation and non-radiation processes of carriers mediated by defects, but also for optimizing defect effect in the photovoltaic and photoelectric devices based on MHPs materials.