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Title: Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe 2Br 7

Abstract

CsCe 2Br 7 is a self-activated inorganic scintillator that shows promising performance, but the understanding of the important structure-property relationships is lacking. In this work, we conduct a comprehensive study on CCsCe 2Br 7. The crystal structure of CsCe 2Br 7 is refined using single crystal X-ray study for the first time. It crystallizes into the orthorhombic crystal system with Pmnb space group. Its electronic structure is revealed by Density Functional Theory (DFT) calculations. Two cerium emission centers are identified and the energy barriers related to the thermal quenching to 4f ground states of Ce 3+ for these two Ce centers are evaluated. CsCe 2Br 7 single crystal has better light yield and energy resolution than CsCe 2Cl 7, but with an additional slow decay component of 1.7 s. The existence of a deep trap with a depth of 0.9 eV in CsCe 2Cl 7 contributes to its higher afterglow level in comparison to that of CsCe 2Br 7. The most possible point defects in CsCe 2Cl 7 and CsCe 2Br 7 are proposed by considering the vapour pressure in the growth atmosphere upon melting point.

Authors:
 [1];  [2];  [2];  [1];  [2];  [1]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1265702
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 3; Journal Issue: 43; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; scintillator; novel crystal structure; x-ray diffraction; crystal growth

Citation Formats

Wu, Yuntao, Shi, Hongliang, Chakoumakos, Bryan C., Zhuravleva, Mariya, Du, Mao-Hua, and Melcher, Charles L. Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe2Br7. United States: N. p., 2015. Web. doi:10.1039/C5TC02721G.
Wu, Yuntao, Shi, Hongliang, Chakoumakos, Bryan C., Zhuravleva, Mariya, Du, Mao-Hua, & Melcher, Charles L. Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe2Br7. United States. doi:10.1039/C5TC02721G.
Wu, Yuntao, Shi, Hongliang, Chakoumakos, Bryan C., Zhuravleva, Mariya, Du, Mao-Hua, and Melcher, Charles L. Mon . "Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe2Br7". United States. doi:10.1039/C5TC02721G. https://www.osti.gov/servlets/purl/1265702.
@article{osti_1265702,
title = {Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe2Br7},
author = {Wu, Yuntao and Shi, Hongliang and Chakoumakos, Bryan C. and Zhuravleva, Mariya and Du, Mao-Hua and Melcher, Charles L.},
abstractNote = {CsCe2Br7 is a self-activated inorganic scintillator that shows promising performance, but the understanding of the important structure-property relationships is lacking. In this work, we conduct a comprehensive study on CCsCe2Br7. The crystal structure of CsCe2Br7 is refined using single crystal X-ray study for the first time. It crystallizes into the orthorhombic crystal system with Pmnb space group. Its electronic structure is revealed by Density Functional Theory (DFT) calculations. Two cerium emission centers are identified and the energy barriers related to the thermal quenching to 4f ground states of Ce3+ for these two Ce centers are evaluated. CsCe2Br7 single crystal has better light yield and energy resolution than CsCe2Cl7, but with an additional slow decay component of 1.7 s. The existence of a deep trap with a depth of 0.9 eV in CsCe2Cl7 contributes to its higher afterglow level in comparison to that of CsCe2Br7. The most possible point defects in CsCe2Cl7 and CsCe2Br7 are proposed by considering the vapour pressure in the growth atmosphere upon melting point.},
doi = {10.1039/C5TC02721G},
journal = {Journal of Materials Chemistry C},
number = 43,
volume = 3,
place = {United States},
year = {2015},
month = {10}
}

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Works referenced in this record:

Scintillation: mechanisms and new crystals
journal, July 2004

  • Weber, M. J.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 527, Issue 1-2
  • DOI: 10.1016/j.nima.2004.03.009

Scintillation studies of Ca W O 4 in the millikelvin temperature range
journal, May 2007


Luminescence of Bi 4 Ge 3 O 12 : Spectral and decay properties
journal, December 1973

  • Weber, M. J.; Monchamp, R. R.
  • Journal of Applied Physics, Vol. 44, Issue 12
  • DOI: 10.1063/1.1662183

Cerium fluoride, a new fast, heavy scintillator
journal, January 1989

  • Moses, W. W.; Derenzo, S. E.
  • IEEE Transactions on Nuclear Science, Vol. 36, Issue 1
  • DOI: 10.1109/23.34428

CeBr/sub 3/ scintillators for gamma-ray spectroscopy
journal, December 2005

  • Shah, K. S.; Glodo, J.; Higgins, W.
  • IEEE Transactions on Nuclear Science, Vol. 52, Issue 6
  • DOI: 10.1109/TNS.2005.860155

The scintillation properties of CeBr 3−x Cl x single crystals
journal, December 2014


Crystal growth and scintillation properties of Cs3EuI5 crystals
journal, March 2011


Crystal growth and scintillation properties of Cs3CeCl6 and CsCe2Cl7
journal, March 2011


The growth and scintillation properties of CsCe2Cl7 crystal
journal, December 2008


Thermodynamic properties of the pseudo-binary CsCl–LnCl3   (Ln=Ce,Pr,Nd) systems
journal, September 2004


Modelling of the thermodynamic properties of the ABr–CeBr3 (A=Li–Cs ) systems
journal, March 2010


Crystal structure and thermal expansion of a CsCe2Cl7 scintillator
journal, July 2015


A short history of SHELX
journal, December 2007

  • Sheldrick, George M.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
  • DOI: 10.1107/S0108767307043930

WinGX and ORTEP for Windows : an update
journal, July 2012


Automated determination of the extinction symbol via electron diffraction data
journal, March 2012

  • Camalli, Mercedes; Carrozzini, Benedetta; Cascarano, Giovanni Luca
  • Journal of Applied Crystallography, Vol. 45, Issue 2
  • DOI: 10.1107/S0021889812003317

VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

Accurate treatment of solids with the HSE screened hybrid
journal, October 2010

  • Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E.
  • physica status solidi (b), Vol. 248, Issue 4
  • DOI: 10.1002/pssb.201046303

Projector augmented-wave method
journal, December 1994


Absolute light output of scintillators
journal, June 1997

  • Moszynski, M.; Kapusta, M.; Mayhugh, M.
  • IEEE Transactions on Nuclear Science, Vol. 44, Issue 3
  • DOI: 10.1109/23.603803

Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
journal, July 2006

  • Hay, P. Jeffrey; Martin, Richard L.; Uddin, Jamal
  • The Journal of Chemical Physics, Vol. 125, Issue 3
  • DOI: 10.1063/1.2206184

Influence of yttrium content on the location of rare earth ions in LYSO:Ce crystals
journal, January 2014


UV and gamma-ray excited luminescence of cerium-doped rare-earth oxyorthosilicates
journal, August 1992

  • Suzuki, H.; Tombrello, T. A.; Melcher, C. L.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 320, Issue 1-2
  • DOI: 10.1016/0168-9002(92)90784-2

Electron-lattice coupling parameters and oscillator strengths of cerium-doped lutetium oxyorthosilicate
journal, May 2000


Electronic properties and 4f → 5d transitions in Ce-doped Lu2SiO5: a theoretical investigation
journal, January 2012

  • Ning, Lixin; Lin, Lihua; Li, Lanlan
  • Journal of Materials Chemistry, Vol. 22, Issue 27
  • DOI: 10.1039/c2jm31631e

Spectroscopic Distinctions between Two Types of Ce 3+ Ions in X2-Y 2 SiO 5 : A Theoretical Investigation
journal, June 2014

  • Wen, Jun; Duan, Chang-Kui; Ning, Lixin
  • The Journal of Physical Chemistry A, Vol. 118, Issue 27
  • DOI: 10.1021/jp5050207

Luminescence and scintillation properties of the small band gap compound LaI3:Ce3+
journal, January 2005

  • Bessiere, A.; Dorenbos, P.; van Eijk, C. W. E.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 537, Issue 1-2, p. 22-26
  • DOI: 10.1016/j.nima.2004.07.224

Temperature dependence of luminescence characteristics of Lu2(1−x)Y2xSiO5:Ce3+ scintillator grown by the Czochralski method
journal, August 2010

  • Feng, He; Jary, Vitezslav; Mihokova, Eva
  • Journal of Applied Physics, Vol. 108, Issue 3
  • DOI: 10.1063/1.3457856

Thermally-induced ionization of the Ce3+ excited state in SrHfO3 microcrystalline phosphor
journal, December 2010


Thermally induced ionization of 5d1 state of Ce3+ ion in Gd3Ga3Al2O12 host
journal, June 2013


Luminescence Temperature Quenching for Ce 3+ and Pr 3+ d-f Emission in YAG and LuAG
journal, November 2012

  • Ivanovskikh, K. V.; Ogiegło, J. M.; Zych, A.
  • ECS Journal of Solid State Science and Technology, Vol. 2, Issue 2
  • DOI: 10.1149/2.011302jss

Growth and characterization of potassium strontium iodide: A new high light yield scintillator with 2.4% energy resolution
journal, April 2015

  • Stand, L.; Zhuravleva, M.; Lindsey, A.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 780
  • DOI: 10.1016/j.nima.2015.01.052

Non-proportionality in the scintillation response and the energy resolution obtainable with scintillation crystals
journal, January 1995

  • Dorenbos, P.; de Haas, J. T. M.; van Eijk, C. W. E.
  • IEEE Transactions on Nuclear Science, Vol. 42, Issue 6
  • DOI: 10.1109/23.489415

Scintillation and Optical Properties of ${\rm BaBrI}\!:\!{\rm Eu}^{2+}$ and ${\rm CsBa}_{2}{\rm I}_{5}\!:\!{\rm Eu}^{2+}$
journal, December 2011

  • Bizarri, Gregory; Bourret-Courchesne, Edith D.; Yan, Zewu
  • IEEE Transactions on Nuclear Science, Vol. 58, Issue 6
  • DOI: 10.1109/TNS.2011.2166999

Single crystal and optical ceramic multicomponent garnet scintillators: A comparative study
journal, April 2015

  • Wu, Yuntao; Luo, Zhaohua; Jiang, Haochuan
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 780
  • DOI: 10.1016/j.nima.2015.01.057

Growth and characterization of Bi4Ge3O12 single crystals
journal, January 1987


Thermally stimulated luminescence from x-irradiated porous silicon
journal, June 1997

  • Cooke, D. W.; Bennett, B. L.; Farnum, E. H.
  • Applied Physics Letters, Vol. 70, Issue 26
  • DOI: 10.1063/1.119243

Annealing effects on Czochralski grown Lu2Si2O7:Ce3+ crystals under different atmospheres
journal, April 2008

  • Feng, He; Ding, Dongzhou; Li, Huanying
  • Journal of Applied Physics, Vol. 103, Issue 8
  • DOI: 10.1063/1.2906348

Crystal Composition and Afterglow in Mixed Silicates: The Role of Melting Temperature
journal, August 2015


Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations
journal, May 2014

  • Åberg, Daniel; Sadigh, Babak; Schleife, André
  • Applied Physics Letters, Vol. 104, Issue 21
  • DOI: 10.1063/1.4880576

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


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

  • Li, Qi; Williams, R. T.; Åberg, Daniel
  • physica status solidi (b), Vol. 250, Issue 2
  • DOI: 10.1002/pssb.201200503

Energetic, Optical, and Electronic Properties of Intrinsic Electron-Trapping Defects in YAlO 3 : A Hybrid DFT Study
journal, August 2014

  • Ning, Lixin; Cheng, Weiping; Zhou, Cuicui
  • The Journal of Physical Chemistry C, Vol. 118, Issue 34
  • DOI: 10.1021/jp5050404