Electronic Structure and X-Ray Photoelectron Spectra of Some Perovskite Molecular Crystals

Authors A.A. Dotsenko1, O.L. Shcheka2 , V.V. Korochentsev1, A.A. Komissarov1, V.A. Yashin1, V.I. Vovna1

1Far Eastern Federal University, Vladivostok, Russia

2Far Eastern State Technical Fisheries University, Russia

Е-mail shcheka37@mail.ru
Issue Volume 10, Year 2018, Number 6
Dates Received 22 May 2018; revised manuscript received 03 December 2018; published online 18 December 2018
Citation A.A. Dotsenko, O.L. Shcheka, V.V. Korochentsev, et al., J. Nano- Electron. Phys. 10 No 6, 06044 (2018)
DOI https://doi.org/10.21272/jnep.10(6).06044
PACS Number(s) 71.15.Mb, 82.80.Pv
Keywords Perovskite crystals, s2-ions, XPS (3) , Density functional theory (5) , Electronic structure (3) , Halides, Luminescence (24) , Molecular orbital (2) .

It is a 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 modelling 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.

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