Ramifications of codoping SrI2:Eu with isovalent and aliovalent impurities

Feng, Qingguo; Biswas, Koushik

doi:10.1063/1.4971180

Title: Ramifications of codoping SrI₂:Eu with isovalent and aliovalent impurities

Abstract

Eu²⁺ doped SrI₂ is an important scintillator having applications in the field of radiation detection. Codoping techniques are often useful to improve the electronic response of such insulators. Using first-principles based approach, we report on the properties of SrI₂:Eu and the influence of codoping with aliovalent (Na, Cs) and isovalent (Mg, Ca, Ba, and Sn) impurities. These codopants do not preferably bind with Eu and are expected to remain as isolated impurities in the SrI₂ host. As isolated defects they display amphoteric behavior having, in most cases, significant ionization energies of the donor and acceptor levels. Furthermore, the acceptor states of Na, Cs, and Mg can bind with I-vacancy forming charge compensated donor-acceptor pairs. Such pairs may also bind additional holes or electrons similar to the isolated defects. Lack of deep-to-shallow behavior upon codoping and its ramifications will be discussed.

Authors:

Feng, Qingguo ^[1]; Biswas, Koushik ^[1]

Arkansas State Univ. Jonesboro, AR (United States)

Publication Date:: Tue Dec 06 00:00:00 EST 2016

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1497066

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 120; Journal Issue: 21; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Feng, Qingguo, and Biswas, Koushik. Ramifications of codoping SrI2:Eu with isovalent and aliovalent impurities.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4971180.

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                    Feng, Qingguo, & Biswas, Koushik. Ramifications of codoping SrI2:Eu with isovalent and aliovalent impurities.  United States.  https://doi.org/10.1063/1.4971180

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                    Feng, Qingguo, and Biswas, Koushik. Tue .  
"Ramifications of codoping SrI2:Eu with isovalent and aliovalent impurities".  United States.  https://doi.org/10.1063/1.4971180.  https://www.osti.gov/servlets/purl/1497066.

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@article{osti_1497066,

  title        = {Ramifications of codoping SrI2:Eu with isovalent and aliovalent impurities},

  author       = {Feng, Qingguo and Biswas, Koushik},

  abstractNote = {Eu2+ doped SrI2 is an important scintillator having applications in the field of radiation detection. Codoping techniques are often useful to improve the electronic response of such insulators. Using first-principles based approach, we report on the properties of SrI2:Eu and the influence of codoping with aliovalent (Na, Cs) and isovalent (Mg, Ca, Ba, and Sn) impurities. These codopants do not preferably bind with Eu and are expected to remain as isolated impurities in the SrI2 host. As isolated defects they display amphoteric behavior having, in most cases, significant ionization energies of the donor and acceptor levels. Furthermore, the acceptor states of Na, Cs, and Mg can bind with I-vacancy forming charge compensated donor-acceptor pairs. Such pairs may also bind additional holes or electrons similar to the isolated defects. Lack of deep-to-shallow behavior upon codoping and its ramifications will be discussed.},

  doi          = {10.1063/1.4971180},

  journal      = {Journal of Applied Physics},

  number       = 21,

  volume       = 120,

  place        = {United States},

  year         = {Tue Dec 06 00:00:00 EST 2016},

  month        = {Tue Dec 06 00:00:00 EST 2016}

}

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https://doi.org/10.1063/1.4971180

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Cited by: 8 works

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Figures / Tables:

Figure 1: (a) The crystal structure of SrI₂ in an orthorhombic unit cell. Two distinct iodine sites are shown as I1 and I2. (b) The calculated host band structure and density of states using experimental lattice parameters and PBE0 functional.

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Works referencing / citing this record:

Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation
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Prange, Micah P.; Govind, Niranjan; Kerisit, Sebastien N.
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Title: Ramifications of codoping SrI2:Eu with isovalent and aliovalent impurities

Abstract

Citation Formats

Figures / Tables:

Generalized Gradient Approximation Made Simple journal, October 1996

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

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

Projector augmented-wave method journal, December 1994

Improvement of γ-ray energy resolution of LaBr3:Ce3+ scintillation detectors by Sr2+ and Ca2+ co-doping journal, April 2013

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

Scintillation detectors for x-rays journal, February 2006

A luminescence spectroscopy study of scintillation crystals SrI2 doped with Eu2+ journal, March 2012

Periodic boundary conditions in ab initio calculations journal, February 1995

Effects of La, Gd, or Lu co-doping on crystal growth and scintillation properties of Eu:SrI2 single crystals journal, September 2014

Near optical isotropy in noncubic SrI2: Density functional calculations journal, May 2008

Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials journal, October 2009

Electron thermalization and trapping rates in pure and doped alkali and alkaline-earth iodide crystals studied by picosecond optical absorption journal, April 2014

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs journal, December 2008

Die Elementarzelle und Raumgruppe von Strontiumjodid journal, September 1967

Ab initiomolecular dynamics for liquid metals journal, January 1993

The Influence of Cation Impurities on the Scintillation Performance of <formula formulatype="inline"><tex Notation="TeX">${{\hbox {SrI}}_2}$</tex></formula>(Eu) journal, December 2015

Shallow halogen vacancies in halide optoelectronic materials journal, November 2014

Luminescence and ultraviolet excitation spectroscopy of SrI2 and SrI2:Eu2+ journal, September 2013

Nonproportionality of Scintillator Detectors: Theory and Experiment journal, August 2009

Energy transport and scintillation of cerium-doped elpasolite Cs 2 LiYCl 6 : Hybrid density functional calculations journal, July 2012

Electron Spin Resonance of V 1 -Centers journal, September 1955

Small polarons in real crystals: concepts and problems journal, May 1993

Magnesium diiodide, MgI 2 journal, November 2003

Performance improvement of large Sr2+ and Ba2+ co-doped LaBr3:Ce3+ scintillation crystals conference, October 2012

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

Defect Engineering in SrI 2 :Eu 2+ Single Crystal Scintillators journal, June 2015

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation journal, August 2016

Improving γ-ray energy resolution, non-proportionality, and decay time of NaI:Tl + with Sr 2+ and Ca 2+ co-doping journal, December 2015

EuI 2 , a low-temperature europium(II) iodide phase journal, September 2009

Enhanced Born charge and proximity to ferroelectricity in thallium halides journal, April 2010

Scintillation Properties of and Self Absorption in ${\rm SrI}_{2}\!:\!{\rm Eu}^{2+}$ journal, October 2011

Strontium and barium iodide high light yield scintillators journal, February 2008

CaI2 and CaI2(Eu) Scintillation Crystals journal, June 1964

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

Optimization of scintillation performance via a combinatorial multi-element co-doping strategy: Application to NaI:Tl journal, August 2015

First-principles calculations for point defects in solids journal, March 2014

A first-principles based study of ns 2 containing ternary iodides and their possibility of scintillation journal, September 2016

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI 2 from many-body perturbation theory journal, February 2014

First-principles study of codoping in lanthanum bromide journal, April 2015

Luminescence of Eu2+ in some iodides journal, November 2009

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Title: Ramifications of codoping SrI₂:Eu with isovalent and aliovalent impurities

Generalized Gradient Approximation Made Simple
journal, October 1996

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

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

Projector augmented-wave method
journal, December 1994

Improvement of γ-ray energy resolution of LaBr₃:Ce³⁺ scintillation detectors by Sr²⁺ and Ca²⁺ co-doping
journal, April 2013

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

Scintillation detectors for x-rays
journal, February 2006

A luminescence spectroscopy study of scintillation crystals SrI2 doped with Eu2+
journal, March 2012

Periodic boundary conditions in ab initio calculations
journal, February 1995

Effects of La, Gd, or Lu co-doping on crystal growth and scintillation properties of Eu:SrI2 single crystals
journal, September 2014

Near optical isotropy in noncubic SrI2: Density functional calculations
journal, May 2008

Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials
journal, October 2009

Electron thermalization and trapping rates in pure and doped alkali and alkaline-earth iodide crystals studied by picosecond optical absorption
journal, April 2014

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008

Die Elementarzelle und Raumgruppe von Strontiumjodid
journal, September 1967

Ab initiomolecular dynamics for liquid metals
journal, January 1993

The Influence of Cation Impurities on the Scintillation Performance of <formula formulatype="inline"><tex Notation="TeX">${{\hbox {SrI}}_2}$</tex></formula>(Eu)
journal, December 2015

Shallow halogen vacancies in halide optoelectronic materials
journal, November 2014

Luminescence and ultraviolet excitation spectroscopy of SrI2 and SrI2:Eu2+
journal, September 2013

Nonproportionality of Scintillator Detectors: Theory and Experiment
journal, August 2009

Energy transport and scintillation of cerium-doped elpasolite Cs $_{2}$ LiYCl $_{6}$ : Hybrid density functional calculations
journal, July 2012

Electron Spin Resonance of $V_{1}$ -Centers
journal, September 1955

Small polarons in real crystals: concepts and problems
journal, May 1993

Magnesium diiodide, MgI ₂
journal, November 2003

Performance improvement of large Sr²⁺ and Ba²⁺ co-doped LaBr3:Ce³⁺ scintillation crystals
conference, October 2012

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

Defect Engineering in SrI ₂ :Eu ²⁺ Single Crystal Scintillators
journal, June 2015

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation
journal, August 2016

Improving γ-ray energy resolution, non-proportionality, and decay time of NaI:Tl ⁺ with Sr ²⁺ and Ca ²⁺ co-doping
journal, December 2015

EuI ₂ , a low-temperature europium(II) iodide phase
journal, September 2009

Enhanced Born charge and proximity to ferroelectricity in thallium halides
journal, April 2010

Scintillation Properties of and Self Absorption in ${\rm SrI}_{2}\!:\!{\rm Eu}^{2+}$
journal, October 2011

Strontium and barium iodide high light yield scintillators
journal, February 2008

CaI2 and CaI2(Eu) Scintillation Crystals
journal, June 1964

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Optimization of scintillation performance via a combinatorial multi-element co-doping strategy: Application to NaI:Tl
journal, August 2015

First-principles calculations for point defects in solids
journal, March 2014

A first-principles based study of ns ² containing ternary iodides and their possibility of scintillation
journal, September 2016

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and ${SrI}_{2}$ from many-body perturbation theory
journal, February 2014

First-principles study of codoping in lanthanum bromide
journal, April 2015

Luminescence of Eu2+ in some iodides
journal, November 2009

Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications
journal, August 2013

Die Kristallstruktur der monoklinen Form von Europium(II)jodid EuJ ₂
journal, June 1969

Nonlinear quenching of densely excited states in wide-gap solids
journal, March 2013

Host structure dependence of light yield and proportionality in scintillators in terms of hot and thermalized carrier transport
journal, July 2012

Effects of Na and K co-doping on growth and scintillation properties of Eu:SrI2 crystals
journal, July 2016

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
journal, January 1934

First principles calculations and experiment predictions for iodine vacancy centers in SrI ₂
journal, January 2013

Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation
journal, January 2020