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Title: Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=LiCs;B=Sr, Ba)

Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer the B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.
 [1] ;  [1]
  1. Arkansas State Univ., Jonesboro, AR (United States)
Publication Date:
Grant/Contract Number:
ECCS-1348341; AC52-06NA25946
Publisher's Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Related Information: CHORUS Timestamp: 2017-04-05 22:49:28; Journal ID: ISSN 2331-7019
American Physical Society
Sponsoring Org:
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1201007