Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites

Abstract

The identification of deep-level defects that act as detrimental nonradiative recombination centers is critical for optimizing the optoelectronic performance of hybrid perovskites. Although extensive studies have been devoted to revealing the nature of deep-level defects in hybrid perovskites, it is still unclear what defects are responsible for the experimentally observed nonradiative recombination rates. Employing first-principles approaches, we quantitatively show that the iodine interstitial is a dominant nonradiative recombination center in methylammonium-lead iodide. This important insight points to a target for defect engineering in order to further improve the performance of hybrid perovskites.