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Title: Scintillation properties and electronic structure of the intrinsic and extrinsic mixed elpasolites Cs 2 Na RBr 3I 3 ( R = La, Y)

Scintillators attract wide research interest for their distinct applications in radiation detection. Elpasolite halides are among the most promising scintillators due to their high structural symmetry and good scintillation performance. A better understanding of their underlying scintillation mechanism opens up possibilities in scintillator development. In this work, we employ a variety of experimental techniques to study the two mixed-anion elpasolites Cs 2Na RBr 3I 3 ( R = La, Y). The emission of intrinsic Cs 2Na RBr 3I 3 with a light yield ranging from 20 000 to 40 000 ph / MeV is dominant by self-trapped exciton emission. Partial substitution of R with Ce introduces a competing emission, the Ce 3+ 5d-to-4f radiative transition. Ab initio calculations are performed to investigate the electronic structures as well as the binding energies of polarons in Cs 2Na RBr 6. The calculated large self-trapped exciton binding energies are consistent with the observed high light yield due to self-trapped exciton (STE) emission. The unique electronic structure of halide elpasolites as calculated enhances the STE stability and the STE emission. The highly tunable scintillation properties of mixed-anion elpasolites underscore the role of their complex scintillation mechanism. Furthermore, our study provides guidance for the designmore » of elpasolite scintillators with exceptional energy resolution and light yield desirable for applications.« less
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [1] ;  [1] ;  [2]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Stanford Univ., Stanford, CA (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 5; Journal Issue: 2; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY
OSTI Identifier:
1244201
Alternate Identifier(s):
OSTI ID: 1238410

Wei, Hua, Du, Mao -Hua, Stand, Luis, Zhao, Zhao, Zhuravleva, Mariya, Melcher, Charles L., and Shi, Hongliang. Scintillation properties and electronic structure of the intrinsic and extrinsic mixed elpasolites Cs2 Na RBr3I3 (R = La, Y). United States: N. p., Web. doi:10.1103/PhysRevApplied.5.024008.
Wei, Hua, Du, Mao -Hua, Stand, Luis, Zhao, Zhao, Zhuravleva, Mariya, Melcher, Charles L., & Shi, Hongliang. Scintillation properties and electronic structure of the intrinsic and extrinsic mixed elpasolites Cs2 Na RBr3I3 (R = La, Y). United States. doi:10.1103/PhysRevApplied.5.024008.
Wei, Hua, Du, Mao -Hua, Stand, Luis, Zhao, Zhao, Zhuravleva, Mariya, Melcher, Charles L., and Shi, Hongliang. 2016. "Scintillation properties and electronic structure of the intrinsic and extrinsic mixed elpasolites Cs2 Na RBr3I3 (R = La, Y)". United States. doi:10.1103/PhysRevApplied.5.024008. https://www.osti.gov/servlets/purl/1244201.
@article{osti_1244201,
title = {Scintillation properties and electronic structure of the intrinsic and extrinsic mixed elpasolites Cs2 Na RBr3I3 (R = La, Y)},
author = {Wei, Hua and Du, Mao -Hua and Stand, Luis and Zhao, Zhao and Zhuravleva, Mariya and Melcher, Charles L. and Shi, Hongliang},
abstractNote = {Scintillators attract wide research interest for their distinct applications in radiation detection. Elpasolite halides are among the most promising scintillators due to their high structural symmetry and good scintillation performance. A better understanding of their underlying scintillation mechanism opens up possibilities in scintillator development. In this work, we employ a variety of experimental techniques to study the two mixed-anion elpasolites Cs2NaRBr3I3 (R = La, Y). The emission of intrinsic Cs2NaRBr3I3 with a light yield ranging from 20 000 to 40 000 ph / MeV is dominant by self-trapped exciton emission. Partial substitution of R with Ce introduces a competing emission, the Ce3+ 5d-to-4f radiative transition. Ab initio calculations are performed to investigate the electronic structures as well as the binding energies of polarons in Cs2NaRBr6. The calculated large self-trapped exciton binding energies are consistent with the observed high light yield due to self-trapped exciton (STE) emission. The unique electronic structure of halide elpasolites as calculated enhances the STE stability and the STE emission. The highly tunable scintillation properties of mixed-anion elpasolites underscore the role of their complex scintillation mechanism. Furthermore, our study provides guidance for the design of elpasolite scintillators with exceptional energy resolution and light yield desirable for applications.},
doi = {10.1103/PhysRevApplied.5.024008},
journal = {Physical Review Applied},
number = 2,
volume = 5,
place = {United States},
year = {2016},
month = {2}
}