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The resilience to deep traps and localized defect formation is one of theimportant aspects that qualify a material as suited photo-absorber in solarcell devices. Here we investigate by ab-initio calculations the fundamentalphysics and chemistry of a number of possible localized defects in hybridmethylammonium lead-iodide perovskites. Our analysis encompasses a number ofpossible molecular fragments deriving from the dissociation of methylammonium.In particular, we found that in stoichiometric conditions both ammonia andmethylamine molecules present lone-pair localized levels well within theperovskite band gap, while the radical cation CH$_2$NH$_3$$^+$ observed by EPRafter irradiation injects partially-occupied levels into the band gap but onlyin $p$-type conditions. These defects are thus potentially capable tosignificantly alter absorption and recombination properties. Amazingly, wefound that additional interstitial Cl is capable to remove these localizedstates from the band gap. These results are consistent with the observedimprovement of photoabsorption properties due to the Cl inclusion in thesolution processing.

Methylammonium fragmentation in amines as source of localized trap levels and the healing role of Cl in Hybrid Lead-Iodide Perovskites