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arXiv · 2012.08440

Optical Fingerprints of Polynuclear Complexes in Lead-Halide Perovskite Precursor Solutions

Ana M. Valencia·Oleksandra Shargaieva·Richard Schier·Eva Unger·Caterina Cocchi
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Abstract

Solvent-solute interactions in precursor solutions of lead halide perovskites (LHP) critically impact the quality of solution-processed materials, as they lead to the formation of a variety of poly-iodoplumbates that act as building blocks for LHP. The formation of [PbI$_{2+n}$]$^{n-}$ complexes is often expected in diluted solutions while coordination occurring at high concentrations is not well understood yet. In a combined \textit{ab initio} and experimental work, we demonstrate that the optical spectra of the quasi-one-dimensional iodoplumbate complexes PbI$_2$(DMSO)$_4$, Pb$_2$I$_4$(DMSO)$_6$, and Pb$_3$I$_6$(DMSO)$_8$ formed in dimethyl sulfoxide solutions are compatible with the spectral fingerprints measured at high concentrations of lead iodide. This finding suggests that the formation of polynuclear lead-halide complexes should be accounted for in the interpretation of optical spectra of LHP precursor solutions.

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Ana M. Valencia, Oleksandra Shargaieva, Richard Schier, Eva Unger, Caterina Cocchi. 2021-03-09. Optical Fingerprints of Polynuclear Complexes in Lead-Halide Perovskite Precursor Solutions. https://doi.org/10.1021/acs.jpclett.0c03741

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