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Title: Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe2Br7

Abstract

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.

Authors:
 [1];  [2];  [2];  [1];  [2];  [1]
+ Show Author Affiliations
  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 Laboratory (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.
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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. https://doi.org/10.1039/C5TC02721G
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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. https://doi.org/10.1039/C5TC02721G. https://www.osti.gov/servlets/purl/1265702.
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@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 = {Mon Oct 05 00:00:00 EDT 2015},
month = {Mon Oct 05 00:00:00 EDT 2015}
}
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https://doi.org/10.1039/C5TC02721G
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