Photoluminescence in Cerium-Doped Fluoride Borate Crystals

Inerbaev T.M. Han Y. Bekker T.B. Kilin D.S.
18 May 2023 American Chemical Society

Journal of Physical Chemistry C
2023 #127 Issue 19 9213 - 9224 pp.

Antizeolite fluoride borates LiBa₁₂(BO₃)₇F₄ (LBBF) doped by Ce³⁺ ions demonstrate photoluminescence (PL) and hold promise for use as phosphors in white light-emitting diodes. In this study, we present the results of modeling the electronic and optical properties of Ce-containing LBBF structures where doping atoms are located at different sites of the host lattice. We also consider the presence of F-centers, which exhibit trap states located within the band gap. We further investigate the nonadiabatic excited state electronic dynamics to elucidate electron-relaxation pathways. The nonadiabatic couplings (NACs) calculations provide transition probabilities facilitated by the nuclear movement. The relaxation rates of electrons and holes are calculated using Redfield’s theory of the formalism of the reduced density matrix (RDM). The PL spectra are calculated using molecular dynamics (MD) sampling and time-integrated methods along the excited state trajectory based on NACs. Mechanisms of PL in LBBF:Ce³⁺ crystals are interpreted using both computational and experimental observations. This work illustrates the dependence of transition energies, intensities, and relaxation rates of Ce-containing LBBF crystals on a selection of doping sites. In addition to analysis of emission band contributed by cerium, this work allows to identify and reproduce spectral lines hypothetically corresponding to the interband and intraband transitions in F-centers of borate crystals, available in the absence of a metal center.

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Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Science, Novosibirsk, 630090, Russian Federation
L. N. Gumilyov Eurasian National University, Astana, 010008, Kazakhstan
North Dakota State University, Fargo, 58108, ND, United States
Novosibirsk State University of Architecture, Design and Arts (NSUADA), Novosibirsk, 630099, Russian Federation
Novosibirsk State University, Novosibirsk, 630090, Russian Federation

Sobolev Institute of Geology and Mineralogy
L. N. Gumilyov Eurasian National University
North Dakota State University
Novosibirsk State University of Architecture
Novosibirsk State University

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