Journal Article

PUBDB-2025-03853

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Characterization of electronic structure and luminescence spectra of the K$_2$SO$_4$ crystal

Rudysh, M. Y. (Corresponding author) ; Brezvin, R. S. ; Khyzhun, O. Y. ; Piasecki, М. ; Melnykova, N. M. ; Stadnyk, V. Y. ; Shchepanskyi, P. А. ; Kotlov, A.DESY* ; Voloshinovskii, А. S.

2025
Springer New York

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Please use a persistent id in citations: doi:10.1007/s00339-025-08735-0

Abstract: β-potassium sulfate single crystal was grown by slow evaporation method from an aqueous solution, and its crystal structure was examined using the X-ray diffraction study. Band-energy structure calculations were carried out using the state-of-the-art local density approximation (LDA), generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof parametrization for solids (PBEsol), revised strongly constrained and appropriately normed (RSCAN), and Becke, 3-parameter, Lee-Yang-Parr (B3LYP) functionals within the framework of density functional theory. It was determined that the RSCAN functional is best suited for geometric optimization. The energy levels were identified, and the band gap value was estimated at 7 eV. The electronic level structure was investigated using X-ray photoelectron and X-ray emission spectroscopy.It is shown the excellent agreement between the experimental and theoretical results, that confirms applicability of chosen theoretical approach. The binding energies of electrons in the crystal were measured, and excitation and luminescence spectra at T = 80 K were studied using synchrotron radiation.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. Experimentebetreuung PETRA III (FS-PET-S)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. FS-Proposal: I-20240836 EC (I-20240836-EC) (I-20240836-EC)

Experiment(s):

1. PETRA Beamline P66 (PETRA III)

Appears in the scientific report 2025

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Springer ; DEAL Springer ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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