DataVXChemistry of MaterialsPaper
journal article·2024-04-09Open access

Solution Aging Promotes the Formation of Hexagonal Polytypes in Mixed-Cation/-Halide Perovskites

Gianluca Bravetti, Nicola Taurisano, Anna Moliterni, Jose Manuel Vicent-Luna, Davide Altamura, Federica Aiello, Nadir Vanni, Agostina-Lina Capodilupo, Sonia Carallo, Giuseppe Gigli, Gloria Uccello-Barretta, Federica Balzano, Cinzia Giannini, Shuxia Tao, Silvia Colella, Aurora Rizzo

Chemistry of Materials· Volume 36· Issue 7
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Source abstract

Abstract

Mixed-cation/-halide perovskite compositions are becoming increasingly popular, allowing the convenient tuning of photophysical and optoelectronic properties of photoactive films. However, the presence of multiple components in the solution and the demonstrated reactivity between some of them make the ink formulation quite complex and difficult to connect to the film properties and to a fundamental understanding, leading to the fabrication of reproducible and efficient optoelectronic devices. Herein, we report for the first time on the straightforward relationship between the ubiquitous presence of the N -methylformamidinium (MFA) adduct into MA/FA aged solutions and the formation of hexagonal polytypes (6H and 4H) during FA 0.85 MA 0.15 Pb(I 0.85 Br 0.15 ) 3 perovskite crystallization. The aging process in solution is evaluated through nuclear magnetic resonance (NMR), supported by optical, morphological, and crystalline structure characterizations. Density functional theory calculations unravel how the conformation of the MFA deeply alters the crystallization pathways, preferentially stabilizing the hexagonal yellow phases, known to be detrimental to the perovskite film performances in optoelectronic devices.
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Research context

Electronic materials

OpenAlex topics: Perovskite Materials and Applications · Solid-state spectroscopy and crystallography · Conducting polymers and applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Mathematics and Physics “E. De Giorgi”, University of Salento, Campus Ecotekne, via Arnesano, 73100 Lecce, Italy

CNR NANOTEC─Istituto di Nanotecnologia, c/o Campus Ecotekne, Via Monteroni, 73100 Lecce, Italy

CNR─Istituto di Cristallografia, via Amendola, 122/o, 70126 Bari, Italy

Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands

Center for Computational Energy Research, Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands

National Research Council, Institute for Chemical and Physical Processes (CNR-IPCF), Via G. Moruzzi 1, Pisa 56124, Italy

Department of Chemistry and Industrial Chemistry, University of Pisa, Via G. Moruzzi 13, Pisa 56124, Italy

CNR NANOTEC─Istituto di Nanotecnologia─c/o Dipartimento di Chimica, Università di Bari, Via Orabona 4, 70125 Bari, Italy

Funding

Ministero della transizione ecologica · Ministero dell'Universit? e della Ricerca · Nederlandse Organisatie voor Wetenschappelijk Onderzoek

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