Identification of lead vacancy defects in lead halide perovskites

David J. Keeble (), Julia Wiktor, Sandeep K. Pathak, Laurie J. Phillips, Marcel Dickmann, Ken Durose, Henry J. Snaith and Werner Egger
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David J. Keeble: University of Dundee
Julia Wiktor: Chalmers University of Technology
Sandeep K. Pathak: University of Oxford
Laurie J. Phillips: University of Liverpool
Marcel Dickmann: Technische Universität München
Ken Durose: University of Liverpool
Henry J. Snaith: University of Oxford
Werner Egger: Universität der Bundeswehr München

Nature Communications, 2021, vol. 12, issue 1, 1-7

Abstract: 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 have been reported. Here we identify lead monovacancy (VPb) defects in MAPbI3 (MA = CH3NH3+) using positron annihilation lifetime spectroscopy with the aid of density functional theory. Experiments on thin film and single crystal samples all exhibited dominant positron trapping to lead vacancy defects, and a minimum defect density of ~3 × 1015 cm−3 was determined. There was also evidence of trapping at the vacancy complex $$({{{{{\rm{V}}}}}}_{{{{{\rm{Pb}}}}}}{{{{{\rm{V}}}}}}_{{{{{\rm{I}}}}}})^{-}$$ ( V Pb V I ) − in a minority of samples, but no trapping to MA-ion vacancies was observed. Our experimental results support the predictions of other first-principles studies that deep level, hole trapping, $${{{{{{\rm{V}}}}}}}_{{{{{{\rm{Pb}}}}}}}^{2-}$$ V Pb 2 − , point defects are one of the most stable defects in MAPbI3. This direct detection and identification of a deep level native defect in a halide perovskite, at technologically relevant concentrations, will enable further investigation of defect driven mechanisms.

Date: 2021
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DOI: 10.1038/s41467-021-25937-1

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