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Phase transformations and vibrational properties of hybrid organic-inorganic perovskite MAPbI bulk at high pressure. | LitMetric

AI Article Synopsis

  • Recent research has focused on the structural stability and properties of hybrid organic-inorganic perovskites (HOIPs), particularly how organic cations interact with the inorganic framework.
  • The study reports on the effects of applied pressure on the Raman modes of a specific hybrid perovskite, MAPbI3, utilizing a combination of experimental methods and computational simulations.
  • Significant changes in the Raman spectrum at different pressure levels indicate a phase transition, with observations showing reduced vibration intensity of PbI3 octahedra and the absence of certain organic vibrations under high pressure.

Article Abstract

The structural stability and internal properties of hybrid organic-inorganic perovskites (HOIPs) have been widely investigated over the past few years. The interplay between organic cations and inorganic framework is one of the prominent features. Herein we report the evolution of Raman modes under pressure in the hybrid organic-inorganic perovskite MAPbI[Formula: see text] by combining the experimental approach with the first-principles calculations. A bulk MAPbI[Formula: see text] single crystal was synthesized via inverse temperature crystallization (ITC) technique and characterized by Raman spectroscopy, while the diamond anvil cells (DACs) was employed to compress the sample. The classification and behaviours of their Raman modes are presented. At ambient pressure, the vibrations of inorganic PbI[Formula: see text] octahedra and organic MA dominate at a low-frequency range (60-760 cm[Formula: see text]) and a fingerprint range (900-1500 cm[Formula: see text]), respectively. The applied pressure exhibits two significant changes in the Raman spectrum and indicates of phase transition. The results obtained from both experiment and calculations of the second phase at 3.26 GPa reveal that the internal vibration intensity of the PbI[Formula: see text] octahedra (< 110 cm[Formula: see text]) reduces as absences of MA libration (150-270 cm[Formula: see text]) and internal vibration of MA (450-750 cm[Formula: see text]). Furthermore, the hydrogen interactions around 1300 cm[Formula: see text] remain strong high pressure up to 5.34 GPa.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10558557PMC
http://dx.doi.org/10.1038/s41598-023-43020-1DOI Listing

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