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The Influence of Halide Ion Substitution on Energy Structure and Luminescence Efficiency in CeBr2I and CeBrI2 Crystals


[ 1 ] Instytut Maszyn Roboczych i Pojazdów Samochodowych, Wydział Inżynierii Lądowej i Transportu, Politechnika Poznańska | [ P ] employee

Scientific discipline (Law 2.0)

[2.7] Civil engineering, geodesy and transport

Year of publication


Published in


Journal year: 2023 | Journal volume: vol. 16 | Journal number: iss. 14

Article type

scientific article

Publication language


  • energy band structure
  • luminescence
  • exciton
  • light yield
  • scintillator

EN This study aims to determine the optimum composition of the CeBr ions. The band energy structures for CeBr2I and CeBrI2 crystals were calculated using the projector augmented wave method. The valence band was found to be formed by the hybridized states of 4p Br and 5p I. The 4f states of Ce3+ are located in the energy forbidden band gap. The conduction band is formed by the localized 5d1 states, which are created by the interaction between the 5d states of Ce3+ and the 4f0 hole of the cerium ion. The higher-lying delocalized 5d2 states of Ce3+ correspond to the energy levels of the 5d states of Ce3+ in the field of the halide Cl0 (Br0) hole. The relative location of 5d1 and 5d2 bands determines the intensity of 5d–4f luminescence. The bottom of the conduction band is formed by localized 5d1 states in the CeBr2I crystal. The local character of the bottom of the conduction band in the CeBr2I crystal favors the formation of self-trapped Frenkel excitons. Transitions between the 5d1 and 4f states are responsible for 5d–4f exciton luminescence. In the CeBrI2 crystal, the conduction band is formed by mixing the localized 5d1 and delocalized 5d2 states, which leads to quenching the 5d–4f luminescence and a decrease in the light output despite the decrease in the forbidden band gap. CsBr2I is the optimum composition of the system to achieve the maximum light output.

Pages (from - to)

5085-1 - 5085-12





article number: 5085

License type

CC BY (attribution alone)

Open Access Mode

open journal

Open Access Text Version

final published version

Date of Open Access to the publication

at the time of publication

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Impact Factor

3.4 [List 2022]

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