Keeble, David J, Wiktor, Julia, Pathak, Sandeep K, Phillips, Laurie J 
ORCID: 0000-0001-5181-1565, Dickmann, Marcel, Durose, Ken ORCID: 0000-0003-1183-3211, Snaith, Henry J and Egger, Werner
(2021)
Identification of lead vacancy defects in lead halide perovskites.
NATURE COMMUNICATIONS, 12 (1).
5566-.
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NCOMMS-21-15533B.pdf - Author Accepted Manuscript Download (801kB) | Preview |
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 (V<sub>Pb</sub>) defects in MAPbI<sub>3</sub> (MA = CH<sub>3</sub>NH<sub>3</sub><sup>+</sup>) 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 × 10<sup>15</sup> cm<sup>-3</sup> was determined. There was also evidence of trapping at the vacancy complex [Formula: see text] 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, [Formula: see text], point defects are one of the most stable defects in MAPbI<sub>3</sub>. 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.
| Item Type: | Article |
|---|---|
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 15 Dec 2021 16:09 |
| Last Modified: | 18 Jan 2023 21:26 |
| DOI: | 10.1038/s41467-021-25937-1 |
| Open Access URL: | https://www.nature.com/articles/s41467-021-25937-1 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3140808 |
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