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The Influence of Halide Ion Substitution on Energy Structure and Luminescence Efficiency in CeBr2I and CeBrI2 Crystals.
Przystupa, Krzysztof; Chornodolskyy, Yaroslav M; Selech, Jaroslaw; Karnaushenko, Vladyslav O; Demkiv, Taras M; Kochan, Orest; Syrotyuk, Stepan V; Voloshinovskii, Anatolii S.
Afiliación
  • Przystupa K; Department of Automation, Lublin University of Technology, Nadbystrzycka 38D, 20-618 Lublin, Poland.
  • Chornodolskyy YM; Physical Faculty, Ivan Franko National University of Lviv, 79005 Lviv, Ukraine.
  • Selech J; Faculty of Transport and Civil Engineering, Poznan University of Technology, Piotrowo 3, 60-965 Poznan, Poland.
  • Karnaushenko VO; Institute of Mechanical Science, Vilnius Gediminas Technical University, J. Basanaviciaus Str. 28, LT-03224 Vilnius, Lithuania.
  • Demkiv TM; Physical Faculty, Ivan Franko National University of Lviv, 79005 Lviv, Ukraine.
  • Kochan O; Physical Faculty, Ivan Franko National University of Lviv, 79005 Lviv, Ukraine.
  • Syrotyuk SV; School of Computer Science, Hubei University of Technology, Wuhan 430068, China.
  • Voloshinovskii AS; Department of Semiconductor Electronics, Lviv Polytechnic National University, Bandery Str. 12, 79013 Lviv, Ukraine.
Materials (Basel) ; 16(14)2023 Jul 19.
Article en En | MEDLINE | ID: mdl-37512359
This study aims to determine the optimum composition of the CeBr1-xIx compound to achieve the maximum light output. It is based on calculations of the band energy structure of crystals, specifically taking into account the characteristics of the mutual location of local and band 5d states of the Ce3+ 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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Materials (Basel) Año: 2023 Tipo del documento: Article País de afiliación: Polonia Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Materials (Basel) Año: 2023 Tipo del documento: Article País de afiliación: Polonia Pais de publicación: Suiza