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

Fang, C.  M.; Biswas, Koushik

doi:10.1103/PhysRevApplied.4.014012

Title: Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent Halides ${AB}_{2} I_{5} : {Eu}^{2 +}$ ( $A = Li - Cs$ ; $B = Sr$ , Ba)

Abstract

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 ABa^VIIISr^VIII₅:Eu as scintillators having enhanced homogeneity and electronic properties.

Authors:

Fang, C. M. ^[1]; Biswas, Koushik ^[1]

Arkansas State Univ., Jonesboro, AR (United States)

Publication Date:: Wed Jul 22 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1201007

Grant/Contract Number:: ECCS-1348341; AC52-06NA25946

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Applied

Additional Journal Information:: Journal Name: Physical Review Applied Journal Volume: 4 Journal Issue: 1; Journal ID: ISSN 2331-7019

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Fang, C.  M., and Biswas, Koushik. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba).  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevApplied.4.014012.

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                    Fang, C.  M., & Biswas, Koushik. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba).  United States.  https://doi.org/10.1103/PhysRevApplied.4.014012

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                    Fang, C.  M., and Biswas, Koushik. Wed .  
"Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)".  United States.  https://doi.org/10.1103/PhysRevApplied.4.014012.

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@article{osti_1201007,

  title        = {Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)},

  author       = {Fang, C.  M. and Biswas, Koushik},

  abstractNote = {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.},

  doi          = {10.1103/PhysRevApplied.4.014012},

  journal      = {Physical Review Applied},

  number       = 1,

  volume       = 4,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2015},

  month        = {Wed Jul 22 00:00:00 EDT 2015}

}

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Title: Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent Halides AB 2 I 5 : Eu 2 + ( A = Li – Cs ; B = Sr , Ba)

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

High-energy-resolution scintillator: Ce3+ activated LaBr3 journal, September 2001

Suppression of nonradiative recombination in ionic insulators by defects: Role of fast electron trapping in Tl-doped CsI journal, May 2013

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Projector augmented-wave method journal, December 1994

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Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

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Title: Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent Halides ${AB}_{2} I_{5} : {Eu}^{2 +}$ ( $A = Li - Cs$ ; $B = Sr$ , Ba)

Generalized Gradient Approximation Made Simple
journal, October 1996

High-energy-resolution scintillator: Ce³⁺ activated LaBr₃
journal, September 2001

Suppression of nonradiative recombination in ionic insulators by defects: Role of fast electron trapping in Tl-doped CsI
journal, May 2013

Inorganic Luminescent Materials: 100 Years of Research and Application
journal, July 2003

Formation, stability, and mobility of self-trapped excitations in NaI and NaI $_{1 - x}$ Tl $_{x}$ from first principles
journal, March 2013

DX-like centers in NaI:Tl upon aliovalent codoping
journal, December 2014

Thermal quenching of Eu ²⁺ 5d–4f luminescence in inorganic compounds
journal, December 2005

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Energy of the first 4f7→4f65d transition of Eu2+ in inorganic compounds
journal, August 2003

Challenges for Density Functional Theory
journal, December 2011

Chemical trends of electronic and optical properties of ns ² ions in halides
journal, January 2014

Special points for Brillouin-zone integrations
journal, June 1976

Promising Alkaline Earth Halide Scintillators for Gamma-Ray Spectroscopy
journal, April 2013

A Study on AB2X5 Compounds (A: K, In, Tl; B: Sr, Sn, Pb; X: Cl, Br, I)
journal, May 1986

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Strontium and barium iodide high light yield scintillators
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