Тип публикации: статья из журнала

Год издания: 2026

Идентификатор DOI: 10.3390/cryst16010018

Аннотация: <jats:p>Rb2KWO3F3 elpasolite was synthesized via the solid-state reaction route. The phase purity of the obtained sample was verified by the XRD analysis with Rietveld refinement in space group Fm-3m, yielding the unit cell parameter a = 8.92413 (17) Å. The electronic structure and chemical states of the constituent elements were iПоказать полностьюnvestigated using X-ray photoelectron spectroscopy. The binding energy of the W 4f7/2 core level (34.95 eV) was found to be characteristic of the W6+ oxidation state, while the values for Rb 3d, K 2p, O 1s and F 1s levels were consistent with those reported for related oxide and oxyfluoride compounds. First-principles density functional theory calculations were performed to model the electronic structure. The fac-configuration of the WO3F3 octahedra was identified as the most energetically favorable. The calculations revealed a direct band gap of 4.38 eV, with the valence band maximum composed primarily of O 2p orbitals and the conduction band minimum formed by W 5d orbitals. This combined experimental/theoretical study shows that the electronic structure and wide bandgap of Rb2KWO3F3 are governed by the WO3F3 units and are largely insensitive to the Rb/K substitution. The wide bandgap identifies this class of oxyfluorides as a promising platform for developing new UV-transparent materials.</jats:p>

Журнал: Crystals

Выпуск журнала: Т. 16, № 1

Номера страниц: 18

ISSN журнала: 20734352

Издатель: MDPI AG

• Atuchin Victor (Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russia)
• Gavrilova Tatyana (Laboratory of Nanodiagnostics and Nanolithography, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russia)
• Isaenko Ludmila (Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090, Russia)
• Kesler Valery (Laboratory of Physical-Technological Principles of Making A2B6-Based Devices, Institute of Semiconductor Physics, Novosibirsk 630090, Russia)
• Molokeev Maxim (Department of Physics, Far Eastern State Transport University, Khabarovsk 680021, Russia)
• Oreshonkov Aleksandr (School of Engineering and Construction, Siberian Federal University, Krasnoyarsk 660041, Russia)
• Zhurkov Sergey (Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090, Russia)

• Ядро РИНЦ (eLIBRARY.RU)