Halide Perovskite-Derived Compounds Rb2TeX6 (X = Cl, Br, and I): Electronic Structure of the Ground and First Excited States

Herein, we report a study of the electronic structure of the ground and first excited states of Rb2TeCl6, Rb2TeBr6, and Rb2TeI6 halide-perovskite-derived crystals. Using X-ray photoelectron spectroscopy (XPS) measurements and density functional theory and multiconfiguration self-consistent field (MCSCF) calculations, the experimental and theoretical XPS spectra of the valence region were obtained. In addition, the effects of the cations and halogen atoms on the electronic structure were determined, and the classification of the excited states in double point group representation was carried out. Furthermore, a possible reason for the luminescence quenching in an isostructural series of crystals containing the [TeI6]2– anions was determined.