The efficacy of Lewis affinity scale metrics to represent solvent interactions with reagent salts in all-inorganic metal halide perovskite solutions

Romiluyi, Oluwaseun; Eatmon, Yannick; Ni, Ruihao; Rand, Barry P.; Clancy, Paulette

doi:10.1039/d1ta03063a

The efficacy of Lewis affinity scale metrics to represent solvent interactions with reagent salts in all-inorganic metal halide perovskite solutions

Journal Article · Fri May 14 00:00:00 EDT 2021 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/d1ta03063a· OSTI ID:1787182

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Johns Hopkins Univ., Baltimore, MD (United States); Princeton University
Princeton Univ., NJ (United States)
Johns Hopkins Univ., Baltimore, MD (United States)

Solvents employed in the solution processing of metal halide perovskites are known to play a key role in defining the morphology and properties of the resulting thin film, and thus the performance of perovskite solar cell devices. Accurate metrics are needed that are capable of differentiating among candidates, finding solvents that adequately solubilize the various precursor species in solution and facilitate the nucleation and growth of these materials. Existing metrics such as the unsaturated Mayer bond order (UMBO) and the Gutmann donor number (DN) have been tested for lead iodide perovskite systems; but there has yet to be a comprehensive study on their transferability to lead-free perovskite solutions. Here, we use ab initio methods (density functional theory) and regression analysis tools to study the usefulness of DN and BF₃ affinity scales in this regard. We compared the relative effectiveness of these scales to describe interactions between solvents and BXn perovskite salts of lead (Pb²⁺), tin (Sn²⁺ and Sn⁴⁺), germanium (Ge²⁺), bismuth (Bi³⁺), and antimony (Sb³⁺ and Sb⁵⁺). The DN proved to be a better representation than the BF₃ of such interactions, reflecting the closer similarity of these species to the “parent” SbCl₅ Lewis acid than to BF₃. In addition, we have uncovered the usefulness of the lithium cation affinity metric (LCA) to describe the strength of interactions between solvents and A-site cations (e.g. Na⁺, K⁺, Rb⁺ and Cs⁺) in all-inorganic metal halide perovskite solutions. We find that the coordination strengths of solvents towards species in all-inorganic metal halide perovskite solutions are best described by two different metrics with distinct modes of action: DN differentiates among BX_n salt complexes, and LCA among A-site cation species. This revelation can help guide the choice of solvent to optimize processing conditions. It also emphasizes the importance of selecting solvents whose DN and LCA optimize coordination to key Lewis acid species in all-inorganic perovskite solutions.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office; National Science Foundation (NSF)

Grant/Contract Number:: EE0008560

OSTI ID:: 1787182

Alternate ID(s):: OSTI ID: 1784389

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 22 Vol. 9; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Tailoring solvent coordination for high-speed, room-temperature blading of perovskite photovoltaic films Deng, Yehao; Van Brackle, Charles H.; Dai, Xuezeng Science Advances, Vol. 5, Issue 12 https://doi.org/10.1126/sciadv.aax7537	journal	December 2019
Synthesis and vibrational spectra of some lead(II) halide adducts with O-, S-, and N-donor atom ligands Wharf, Ivor; Gramstad, Thor; Makhija, Ramesh Canadian Journal of Chemistry, Vol. 54, Issue 21 https://doi.org/10.1139/v76-493	journal	November 1976
Hansen Solubility Parameters Hansen, Charles M. CRC Press https://doi.org/10.1201/9781420006834	book	June 2007
Gas-Phase Lithium Cation Affinity of Glycine Bourcier, Sophie; Chia, Ru Xuan; Bimbong, Rosa Ngo Biboum European Journal of Mass Spectrometry, Vol. 21, Issue 3 https://doi.org/10.1255/ejms.1299	journal	June 2015

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