Theoretical assessment of emission efficiency of Eu2+-doped phosphors based on alkaline-earth network

Hiroaki Onuma, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


This paper presents the methodology for the estimation of the emission efficiency of Eu2+-doped phosphors based on their structural information. It was figured out from the electronic structures of CaAlSiN3:Eu2+ and SrSiN2:Eu2+ that the lowest unoccupied molecular orbital (LUMO), which is mainly consisted of Eu 5d orbital, is a key factor to show high efficiency of Eu2+ emission. Large contribution of Eu 5d orbital to LUMO is found when there is a strong atomic orbital interaction between alkaline earth atoms and Eu2+ atoms. According to the fact, we defined alkaline earth network (ANet) to represent the magnitude of the interaction of alkaline earth atoms with Eu2+ atoms in the host crystal. We calculated ANet for 10 Eu2+ doped phosphors and correlated them with the experimental values of internal quantum efficiency. ANet has an inversely relationship with internal quantum efficiency. ANet is a good index for qualitatively searching a high efficient Eu2+-doped phosphor because it is calculated only from the structural information of targeted phosphors.

Original languageEnglish
JournalJournal of Ceramic Processing Research
Issue numberSUPPL.1
Publication statusPublished - 2013 Jul 1


  • (n-1)d orbital
  • Alkaline-earth network
  • Computation
  • Emission efficiency
  • Eu-doped phosphor
  • Symmetry

ASJC Scopus subject areas

  • Ceramics and Composites


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