Sulfur-Donor Solvents Strongly Coordinate Pb2+in Hybrid Organic-Inorganic Perovskite Precursor Solutions

J. Clay Hamill, Oluwaseun Romiluyi, Sara A. Thomas, Jacquelyn Cetola, Jeffrey Schwartz, Michael F. Toney, Paulette Clancy, Yueh Lin Loo

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42 Scopus citations


Strong coordination between Lewis-basic processing additives and the Lewis-acidic lead halide in hybrid organic-inorganic perovskite (HOIP) precursor solutions is required to solubilize the lead halide, and subsequently access the appropriate crystallization kinetics and attain the desired morphology of perovskite active layers. While oxygen-donor solvents and additives, such as dimethylformamide and dimethyl sulfoxide, are widely used for perovskite processing, we demonstrate that "soft"sulfur-donor solvents exhibit stronger coordination to the "borderline soft"Lewis acid Pb2+ center of PbI2 relative to "hard"O-donor solvents in the precursor solution. The stronger coordination of S-donor solvents compared to O-donor solvents to Pb2+ implies that such compounds can be useful additives to HOIP precursor solutions. Density-functional calculations of the enthalpy change resulting from the coordination of solvents to Pb2+ provide direct numerical comparison of the strength of O-donor and S-donor coordination with Pb2+ and expands the library of candidate S-donor compounds. Our results provide a roadmap for processing additive selection and expand the previously limited choice of perovskite processing additives to include strongly coordinating S-donor compounds.

Original languageEnglish (US)
Pages (from-to)14496-14502
Number of pages7
JournalJournal of Physical Chemistry C
Issue number27
StatePublished - Jul 9 2020

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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