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

Alexander A Dotsenko; Vitaliy I Vovna; Vladimir V Korochentsev; Anatoliy G Mirochnik; Oleg L Shcheka; Tatyana V Sedakova; Valentin I Sergienko

doi:10.1021/acs.inorgchem.9b00250

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

Inorg Chem. 2019 May 20;58(10):6796-6803. doi: 10.1021/acs.inorgchem.9b00250. Epub 2019 Apr 26.

Authors

Alexander A Dotsenko¹, Vitaliy I Vovna¹, Vladimir V Korochentsev¹, Anatoliy G Mirochnik², Oleg L Shcheka³, Tatyana V Sedakova², Valentin I Sergienko²

Affiliations

¹ Far Eastern Federal University , Vladivostok 690090 , Russia.
² Institute of Chemistry , Russian Academy of Sciences , Vladivostok 690022 , Russia.
³ Far Eastern State Technical Fisheries University , Vladivostok 690087 , Russia.

PMID: 31026159
DOI: 10.1021/acs.inorgchem.9b00250

Abstract

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.