Nature Communications, Год журнала: 2021, Номер 12(1)

Опубликована: Сен. 22, 2021

Abstract Perovskite photovoltaics advance rapidly, but questions remain regarding point defects: while experiments have detected the presence of electrically active defects no experimentally confirmed microscopic identifications been reported. Here we identify lead monovacancy (V Pb ) in MAPbI 3 (MA = CH NH + using positron annihilation lifetime spectroscopy with aid density functional theory. Experiments on thin film and single crystal samples all exhibited dominant trapping to vacancy defects, a minimum defect ~3 × 10 15 cm −3 was determined. There also evidence at complex $$({{{{{\rm{V}}}}}}_{{{{{\rm{Pb}}}}}}{{{{{\rm{V}}}}}}_{{{{{\rm{I}}}}}})^{-}$$ ( V Pb I ) − minority samples, MA-ion vacancies observed. Our experimental results support predictions other first-principles studies that deep level, hole trapping, $${{{{{{\rm{V}}}}}}}_{{{{{{\rm{Pb}}}}}}}^{2-}$$ 2 , are one most stable . This direct detection identification level native halide perovskite, technologically relevant concentrations, will enable further investigation driven mechanisms.

Язык: Английский