Conformational rearrangement of butylammonium cations across an order-disorder transition in layered perovskite BA2PbI4 revealed by low-temperature Raman spectroscopy and DFT calculation

Matoba K, Shibasaki A, Umakoshi M, Ishii Y, Kawasaki S, Heiß W (2026)

Publication Type: Journal article

Publication year: 2026

Journal

Materials Letters Elsevier

Book Volume: 413

Article Number: 140410

DOI: 10.1016/j.matlet.2026.140410

Abstract

Two-dimensional organic–inorganic hybrid perovskites exhibit rich structural dynamics arising from interactions between inorganic frameworks and organic spacer cations. Here, we investigate (butylammonium)2lead iodide to clarify the nature of its order–disorder transition from the viewpoint of organic cation conformations. Temperature-dependent vibrational signatures reveal a reversible phase transition associated with conformational rearrangement of the butylammonium chains. Comparison with density functional theory calculations shows that, at room temperature, the BA cations predominantly adopt a high-symmetry conformation. The disordered phase is therefore better described as a dynamically disordered state that accommodates distortions of the PbI6 octahedral framework while maintaining structural stability.

Authors with CRIS profile

Wolfgang Heiß Professur für Werkstoffwissenschaften (lösungsprozessierte Halbleitermaterialien)

Involved external institutions

Nagoya Institute of Technology / 名古屋工業大学 Nagoya Kōgyō Daigaku JP Japan (JP)

How to cite

APA:

Matoba, K., Shibasaki, A., Umakoshi, M., Ishii, Y., Kawasaki, S., & Heiß, W. (2026). Conformational rearrangement of butylammonium cations across an order-disorder transition in layered perovskite BA2PbI4 revealed by low-temperature Raman spectroscopy and DFT calculation. Materials Letters, 413. https://doi.org/10.1016/j.matlet.2026.140410

MLA:

Matoba, K., et al. "Conformational rearrangement of butylammonium cations across an order-disorder transition in layered perovskite BA2PbI4 revealed by low-temperature Raman spectroscopy and DFT calculation." Materials Letters 413 (2026).

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