Electronic Structure and X-Ray Photoelectron Spectra of Some Perovskite Molecular Crystals
| Autor: | V. A. Yashin, O.L. Shcheka, A. A. Dotsenko, V. I. Vovna, V. V. Korochentsev, A. A. Komissarov |
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| Rok vydání: | 2018 |
| Předmět: |
Radiation
Materials science X-ray Electronic structure s2-ions electronic structure molecular orbital Condensed Matter Physics Spectral line halides Crystallography Physics::Atomic and Molecular Clusters XPS luminescence General Materials Science perovskite crystals density functional theory Perovskite (structure) |
| Zdroj: | Journal of Nano- and Electronic Physics. 10:06044-1 |
| ISSN: | 2306-4277 2077-6772 |
| Popis: | It is new study of some molecular crystals with a perovskite structure, whose luminescent, thermochromic, nonlinear optical and dielectric properties provide opportunities for their wide practical application. This paper presents the results of an investigation of the electronic structure and the orbital nature of crystals with the AMX6 formula (where A = Cs, HGu; M = Te, Sb, Ir, Os, Re, W; X = F, Cl, Br). The electronic structure of crystals with Te and Sb atoms was determined by the method of X-ray photoelectron spectroscopy and quantum-chemical modeling within the framework of the density functional theory. We identified the molecular orbitals which are responsible for covalent metal-halogen binding. Also we found that the transition from the 3a1g highest occupied molecular orbital to the 4t1u lowest unoccupied molecular orbital, which corresponds to the states 1T1u and 3T1u, is responsible for the luminescence of the [MX6] 2– anions. |
| Databáze: | OpenAIRE |
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