Understanding the Solution Chemistry of Lead Halide Perovskite Precursors

Eros Radicchi^a^,^b, Edoardo Mosconi^b, Fausto Elisei^a^,^c, Francesca Nunzi^a^,^b, Filippo De Angelis^a^,^b^,^d

^aDepartment of Chemistry, Biology and Biotechnology, University of Perugia, Italy., Via dell' Elce di Sotto, 8, Perugia, Italy

^bComputational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Italy, Via dell' Elce di Sotto, 8, Perugia, Italy

^cDipartimento di Chimica and Centro Eccellenza Materiali Innovativi Nanostrutturati (CEMIN), Università di Perugia, Via dell' Elce di Sotto, 8, Perugia, Italy

^dCompuNet, Istituto Italiano di Tecnologia (IIT), Genova, Genova, Italy

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV19)

Roma, Italy, 2020 May 12th - 14th

Organizers: Prashant Kamat, Filippo De Angelis and Aldo Di Carlo

Poster, Eros Radicchi, 176
Publication date: 6th February 2020

Among the methods of synthesis of the perovskite materials for photovoltaic applications, the solution approach has attracted many interests thanks to the possibility of production of high quality materials at a low cost. The type and quantity of species that are produced in solution with different solvents are fundamental for the final perovskite quality and they have been investigated by many authors [1-4]. However, their properties and behaviours are still not completely clear: here we are going to clarify the nature of these species and the involved solution equilibria by combining experimental analysis and theoretical methods. The nature of precursors dissolved in solvents that are commonly used in the synthesis of perovskites (e.g. DMSO, DMF, GBL, ACN) is discussed, focussing in particular on the strong coordinating DMSO and DMF. In agreement with experimental results,[2] we found that DMSO is the solvent that better coordinates Pb and that the average coordination number of the complexes is expected to be found between 5 and 6, while in the DMF case we found that this number is decreased due to its weaker coordination with respect to DMSO.

References:

[1] Stamplecoskie, K. G., Manser, J. S. & Kamat, P. V. Dual Nature of the Excited State in Organic–Inorganic Lead Halide Perovskites. Energy Environ. Sci. 8, 208–215 (2015).

[2] Rahimnejad, S., Kovalenko, A., Forés, S. M., Aranda, C. & Guerrero, A. Coordination Chemistry Dictates the Structural Defects in Lead Halide Perovskites. ChemPhysChem 17, 2795–2798 (2016).

[3] Stewart, R. J., Grieco, C., Larsen, A. V., Doucette, G. S. & Asbury, J. B. Molecular Origins of Defects in Organohalide Perovskites and Their Influence on Charge Carrier Dynamics. J. Phys. Chem. C 120, 12392–12402 (2016).

[4] Hamill, J. C., Schwartz, J. & Loo, Y.-L. Influence of Solvent Coordination on Hybrid Organic–Inorganic Perovskite Formation. ACS Energy Lett. 3, 92–97 (2018).

Acknowledgements:

The authors acknowledge support from the ESPResSo project— H2020-LCE-2016-2017 No. 764047, the Italian “Ministero per l’Università e la Ricerca Scientifica e Tecnologica”, MIUR (Rome, Italy), the University of Perugia under the “Dipartimenti di Eccellenza 2018-2022” (grant AMIS) and the FRB-2015 programs.

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