In this work, we apply polarized Raman spectroscopy for study of internal vibrations of the 3-cyanopyridinium cation in the halide post-perovskite (3cp)PbBr3 (3cp = 3-CN-C5H5NH+). For a single cation, the vibrational frequencies and intensities of the Raman signal were calculated using the density functional theory. Selection rules were established for vibrations of cations in the crystal. These rules together with modeling results were used to identify the internal vibrations of the cation in the Raman spectrum of the crystal. Narrow and isolated internal vibrations of cations could be used as spectators of the crystalline environment.
Original languageEnglish
Pages (from-to)3445–3451
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume14
Issue number14
DOIs
StatePublished - 3 Apr 2023

    Scopus subject areas

  • Physics and Astronomy(all)

ID: 105239039