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First-principles study of the luminescence of Eu2+-doped phosphors

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Jia, Yongchao [UCL] Miglio, Anna [UCL] Poncé, Samuel [Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK] Mikami, Masayoshi [Functional Materials Design Laboratory, Yokohama R&D Center, Mitsubishi Chemical Corporation, 1000, Kamoshida-cho Aoba-ku, Yokohama, Japan] Gonze, Xavier [UCL]

The luminescence of fifteen representative Eu2+-doped phosphors used for white-LED and scintillation applications is studied through a Constrained Density Functional Theory. Transition energies and Stokes shift are deduced from differences of total energies between the ground and excited states of the systems, in the absorption and emission geometries. The general applicability of such methodology is first assessed: for this representative set, the calculated absolute error with respect to experiment on absorption and emission energies is within 0.3 eV. This set of compounds covers a wide range of transition energies that extents from 1.7 to 3.5 eV. The information gained from the relaxed geometries and total energies is further used to evaluate the thermal barrier for the 4f−5d crossover, the full width at half-maximum of the emission spectrum and the temperature shift of the emission peak, using a one-dimensional configuration-coordinate model. The former results indicate that the 4f−5d crossover cannot be the dominant mechanism for the thermal quenching behavior of Eu2+-doped phosphors and the latter results are compared to available experimental data and yield a 30% mean absolute relative error. Finally, a semi-empirical model used previously for Ce3+-doped hosts is adapted to Eu2+-doped hosts and gives the absorption and emission energies within 0.9 eV of experiment, underperforming compared to the first-principles calculation.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2017
Language Anglais
Journal information "Physical Review B" - Vol. 96, no. 12, p. 125132 (2017)
Peer reviewed yes
Publisher American Physical Society (APS)
issn 2469-9950
e-issn 2469-9969
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
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Bibliographic reference Jia, Yongchao ; Miglio, Anna ; Poncé, Samuel ; Mikami, Masayoshi ; Gonze, Xavier. First-principles study of the luminescence of Eu2+-doped phosphors. In: Physical Review B, Vol. 96, no. 12, p. 125132 (2017)
Permanent URL http://hdl.handle.net/2078.1/195878