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Photoluminescence in Cerium-Doped Fluoride Borate Crystalsстатья
- Авторы: Inerbaev Talgat M., Han Yulun, Bekker Tatyana B., Kilin Dmitri S.
- Журнал: Journal of Physical Chemistry C
- Том: 127
- Номер: 19
- Год издания: 2023
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 9213
- Последняя страница: 9224
- DOI: 10.1021/acs.jpcc.2c08711
- Аннотация: ABSTRACT: Antizeolite fluoride borates LiBa12(BO3)7F4 (LBBF) doped by Ce3+ ionsdemonstrate 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 the F-center, which exhibits a trap state located within the band gap and gives rise to intraband transitions. Wefurther investigate the nonadiabatic excited state electronic dynamics to elucidate electron-transfer pathways. The nonadiabatic couplings (NACs) calculations provide transition probabilities facilitated by the nuclear movement. The relaxation rates ofelectrons 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 as a function of a selection of a doping site. In addition to analysis of emission band contributed by cerium, this work allows one to identify and reproduce spectral lines hypothetically corresponding to the interband and intraband transitions in F-centers of borate crystals, in the absence of a metal center.
- Добавил в систему: Беккер Татьяна Борисовна