Crystal growth, density functional theory, and scintillation properties of Tl3LnCl6:Ce3+ and TlLn2Cl7:Ce3+ (Ln = Y, Gd)

Edgar van Loef; Urmila Shirwadkar; Lakshmi Soundara Pandian; Guido Ciampi; Luis Stand; Mao Hua Du; Merry Koschan; Matthew Loyd; Mariya Zhuravleva; Charles Melcher; Kanai Shah

doi:10.1016/j.nima.2021.165047

Crystal growth, density functional theory, and scintillation properties of Tl₃LnCl₆:Ce³⁺ and TlLn₂Cl₇:Ce³⁺ (Ln = Y, Gd)

Edgar van Loef, Urmila Shirwadkar, Lakshmi Soundara Pandian, Guido Ciampi, Luis Stand, Mao Hua Du, Merry Koschan, Matthew Loyd, Mariya Zhuravleva, Charles Melcher, Kanai Shah

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

In this paper we report on the crystal growth, density functional theory (DFT) calculations and scintillation properties of Tl ₃LnCl ₆:Ce³⁺ and TlLn ₂Cl₇:Ce³⁺ (Ln = Y, Gd). Crystals were grown by the Vertical Bridgman technique up to 16 mm in diameter and 25 mm long. Crystals of Tl ₃YCl ₆:Ce³⁺ and Tl₃GdCl₆:Ce³⁺ belong to the family of the Nesohalides which have the monoclinic crystal structure. Crystals of TlY₂Cl₇:Ce³⁺ and TlGd₂Cl ₇:Ce³⁺ belong to the family of the Phyllohalides which have either the monoclinic or the orthorhombic crystal structure. The light yields of these Nesohalides and Phyllohalides are typically on the order of 35,000–40,000 ph/MeV.

Original language	English
Article number	165047
Journal	Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment
Volume	995
DOIs	https://doi.org/10.1016/j.nima.2021.165047
State	Published - Apr 11 2021
Externally published	Yes

Funding

This manuscript has been co-authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).Powder X-ray Diffraction was performed at the Joint Institute for Advanced Materials (JIAM) Diffraction Facility, located at the University of Tennessee, Knoxville. This research was sponsored by the Department of Defense, Defense Threat Reduction Agency of the United States under grant award no. HDTRA1-19-1-0014. The content of this paper does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This manuscript has been co-authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy . The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). This research was sponsored by the Department of Defense, Defense Threat Reduction Agency of the United States under grant award no. HDTRA1-19-1-0014 . The content of this paper does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred.

Funders	Funder number
DOE Public Access Plan
United States Government
U.S. Department of Defense
U.S. Department of Energy
Defense Threat Reduction Agency	HDTRA1-19-1-0014
University of Tennessee
UT-Battelle	DE-AC05-00OR22725

Keywords

DFT calculations
Gamma-ray spectroscopy
Inorganic scintillators
Radiation detectors
Thallium-based scintillators

Access to Document

10.1016/j.nima.2021.165047

Cite this

van Loef, E., Shirwadkar, U., Pandian, L. S., Ciampi, G., Stand, L., Du, M. H., Koschan, M., Loyd, M., Zhuravleva, M., Melcher, C., & Shah, K. (2021). Crystal growth, density functional theory, and scintillation properties of Tl₃LnCl₆:Ce³⁺ and TlLn₂Cl₇:Ce³⁺ (Ln = Y, Gd). Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 995, Article 165047. https://doi.org/10.1016/j.nima.2021.165047

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title = "Crystal growth, density functional theory, and scintillation properties of Tl3LnCl6:Ce3+ and TlLn2Cl7:Ce3+ (Ln = Y, Gd)",

abstract = "In this paper we report on the crystal growth, density functional theory (DFT) calculations and scintillation properties of Tl 3LnCl 6:Ce3+ and TlLn 2Cl7:Ce3+ (Ln = Y, Gd). Crystals were grown by the Vertical Bridgman technique up to 16 mm in diameter and 25 mm long. Crystals of Tl 3YCl 6:Ce3+ and Tl3GdCl6:Ce3+ belong to the family of the Nesohalides which have the monoclinic crystal structure. Crystals of TlY2Cl7:Ce3+ and TlGd2Cl 7:Ce3+ belong to the family of the Phyllohalides which have either the monoclinic or the orthorhombic crystal structure. The light yields of these Nesohalides and Phyllohalides are typically on the order of 35,000–40,000 ph/MeV.",

keywords = "DFT calculations, Gamma-ray spectroscopy, Inorganic scintillators, Radiation detectors, Thallium-based scintillators",

author = "{van Loef}, Edgar and Urmila Shirwadkar and Pandian, {Lakshmi Soundara} and Guido Ciampi and Luis Stand and Du, {Mao Hua} and Merry Koschan and Matthew Loyd and Mariya Zhuravleva and Charles Melcher and Kanai Shah",

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doi = "10.1016/j.nima.2021.165047",

language = "English",

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van Loef, E, Shirwadkar, U, Pandian, LS, Ciampi, G, Stand, L, Du, MH, Koschan, M, Loyd, M, Zhuravleva, M, Melcher, C & Shah, K 2021, 'Crystal growth, density functional theory, and scintillation properties of Tl₃LnCl₆:Ce³⁺ and TlLn₂Cl₇:Ce³⁺ (Ln = Y, Gd)', Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, vol. 995, 165047. https://doi.org/10.1016/j.nima.2021.165047

Crystal growth, density functional theory, and scintillation properties of Tl₃LnCl₆:Ce³⁺ and TlLn₂Cl₇:Ce³⁺ (Ln = Y, Gd). / van Loef, Edgar; Shirwadkar, Urmila; Pandian, Lakshmi Soundara et al.
In: Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 995, 165047, 11.04.2021.

Research output: Contribution to journal › Article › peer-review

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T1 - Crystal growth, density functional theory, and scintillation properties of Tl3LnCl6:Ce3+ and TlLn2Cl7:Ce3+ (Ln = Y, Gd)

AU - van Loef, Edgar

AU - Shirwadkar, Urmila

AU - Pandian, Lakshmi Soundara

AU - Ciampi, Guido

AU - Stand, Luis

AU - Du, Mao Hua

AU - Koschan, Merry

AU - Loyd, Matthew

AU - Zhuravleva, Mariya

AU - Melcher, Charles

AU - Shah, Kanai

PY - 2021/4/11

Y1 - 2021/4/11

N2 - In this paper we report on the crystal growth, density functional theory (DFT) calculations and scintillation properties of Tl 3LnCl 6:Ce3+ and TlLn 2Cl7:Ce3+ (Ln = Y, Gd). Crystals were grown by the Vertical Bridgman technique up to 16 mm in diameter and 25 mm long. Crystals of Tl 3YCl 6:Ce3+ and Tl3GdCl6:Ce3+ belong to the family of the Nesohalides which have the monoclinic crystal structure. Crystals of TlY2Cl7:Ce3+ and TlGd2Cl 7:Ce3+ belong to the family of the Phyllohalides which have either the monoclinic or the orthorhombic crystal structure. The light yields of these Nesohalides and Phyllohalides are typically on the order of 35,000–40,000 ph/MeV.

AB - In this paper we report on the crystal growth, density functional theory (DFT) calculations and scintillation properties of Tl 3LnCl 6:Ce3+ and TlLn 2Cl7:Ce3+ (Ln = Y, Gd). Crystals were grown by the Vertical Bridgman technique up to 16 mm in diameter and 25 mm long. Crystals of Tl 3YCl 6:Ce3+ and Tl3GdCl6:Ce3+ belong to the family of the Nesohalides which have the monoclinic crystal structure. Crystals of TlY2Cl7:Ce3+ and TlGd2Cl 7:Ce3+ belong to the family of the Phyllohalides which have either the monoclinic or the orthorhombic crystal structure. The light yields of these Nesohalides and Phyllohalides are typically on the order of 35,000–40,000 ph/MeV.

KW - DFT calculations

KW - Gamma-ray spectroscopy

KW - Inorganic scintillators

KW - Radiation detectors

KW - Thallium-based scintillators

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DO - 10.1016/j.nima.2021.165047

M3 - Article

AN - SCOPUS:85100675157

SN - 0168-9002

VL - 995

JO - Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment

JF - Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment

M1 - 165047

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van Loef E, Shirwadkar U, Pandian LS, Ciampi G, Stand L, Du MH et al. Crystal growth, density functional theory, and scintillation properties of Tl₃LnCl₆:Ce³⁺ and TlLn₂Cl₇:Ce³⁺ (Ln = Y, Gd). Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment. 2021 Apr 11;995:165047. doi: 10.1016/j.nima.2021.165047