First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal

Min Li; Fang Liu; Xiaoping Ouyang

doi:10.1117/12.2542520

First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal

Min Li
, Fang Liu
, Xiaoping Ouyang

North China Electric Power University
Northwest Institute of Nuclear Technology

科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审

摘要

First-principles calculations based on the density function theory (DFT) are implemented to explore the effect of Ce doping on the electronic structure and optical properties of LaBr3 crystals using generalized gradient approximation (GGA) +U. And band structure, density of states and optical properties are discussed. Due to the transition of Ce3+ ion from 4f-orbital to 5d-orbital, the band gaps of LaBr₃:Ce (0.63 eV) is narrower than that of LaBr3 (3.569 eV), which produce more visible light in the same range of irradiated energy. Otherwise, the absorption spectrum (15.6 μm^-1) and reflection index (less than 12%) of LaBr3:Ce are smaller than LaBr3 (20 μm^-1, less than 15%, respectively), leading to transmit more visible light. The research shows reason that Ce doping can improve the luminescence performance of LaBr3 scintillators and the results are compared with the available experimental data.

源语言	英语
主期刊名	AOPC 2019
主期刊副标题	Advanced Laser Materials and Laser Technology
编辑	Pu Zhou, Jian Zhang, Wenxue Li, Shibin Jiang, Takunori Taira
出版商	SPIE
ISBN（电子版）	9781510634381
DOI	https://doi.org/10.1117/12.2542520
出版状态	已出版 - 2019
已对外发布	是
活动	Applied Optics and Photonics China 2019: Advanced Laser Materials and Laser Technology, AOPC 2019 - Beijing, 中国期限: 7 7月 2019 → 9 7月 2019

出版系列

姓名	Proceedings of SPIE - The International Society for Optical Engineering
卷	11333
ISSN（印刷版）	0277-786X
ISSN（电子版）	1996-756X

会议

会议	Applied Optics and Photonics China 2019: Advanced Laser Materials and Laser Technology, AOPC 2019
国家/地区	中国
市	Beijing
时期	7/07/19 → 9/07/19

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10.1117/12.2542520

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引用此

Li, M., Liu, F., & Ouyang, X. (2019). First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal. 在 P. Zhou, J. Zhang, W. Li, S. Jiang, & T. Taira (编辑), AOPC 2019: Advanced Laser Materials and Laser Technology 文章 113330H (Proceedings of SPIE - The International Society for Optical Engineering; 卷 11333). SPIE. https://doi.org/10.1117/12.2542520

@inproceedings{5a0dffed470e4183ad94f9c401c904a5,

title = "First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal",

abstract = "First-principles calculations based on the density function theory (DFT) are implemented to explore the effect of Ce doping on the electronic structure and optical properties of LaBr3 crystals using generalized gradient approximation (GGA) +U. And band structure, density of states and optical properties are discussed. Due to the transition of Ce3+ ion from 4f-orbital to 5d-orbital, the band gaps of LaBr3:Ce (0.63 eV) is narrower than that of LaBr3 (3.569 eV), which produce more visible light in the same range of irradiated energy. Otherwise, the absorption spectrum (15.6 μm-1) and reflection index (less than 12\%) of LaBr3:Ce are smaller than LaBr3 (20 μm-1, less than 15\%, respectively), leading to transmit more visible light. The research shows reason that Ce doping can improve the luminescence performance of LaBr3 scintillators and the results are compared with the available experimental data.",

keywords = "Electronic structure, First-principles, LaBr3, LaBr3:Ce, Optical properties",

author = "Min Li and Fang Liu and Xiaoping Ouyang",

note = "Publisher Copyright: {\textcopyright} 2019 SPIE.; Applied Optics and Photonics China 2019: Advanced Laser Materials and Laser Technology, AOPC 2019 ; Conference date: 07-07-2019 Through 09-07-2019",

year = "2019",

doi = "10.1117/12.2542520",

language = "英语",

series = "Proceedings of SPIE - The International Society for Optical Engineering",

publisher = "SPIE",

editor = "Pu Zhou and Jian Zhang and Wenxue Li and Shibin Jiang and Takunori Taira",

booktitle = "AOPC 2019",

}

Li, M, Liu, F & Ouyang, X 2019, First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal. 在 P Zhou, J Zhang, W Li, S Jiang & T Taira (编辑), AOPC 2019: Advanced Laser Materials and Laser Technology., 113330H, Proceedings of SPIE - The International Society for Optical Engineering, 卷 11333, SPIE, Applied Optics and Photonics China 2019: Advanced Laser Materials and Laser Technology, AOPC 2019, Beijing, 中国, 7/07/19. https://doi.org/10.1117/12.2542520

First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal. / Li, Min; Liu, Fang; Ouyang, Xiaoping.
AOPC 2019: Advanced Laser Materials and Laser Technology. 编辑 / Pu Zhou; Jian Zhang; Wenxue Li; Shibin Jiang; Takunori Taira. SPIE, 2019. 113330H (Proceedings of SPIE - The International Society for Optical Engineering; 卷 11333).

科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审

TY - GEN

T1 - First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal

AU - Li, Min

AU - Liu, Fang

AU - Ouyang, Xiaoping

PY - 2019

Y1 - 2019

N2 - First-principles calculations based on the density function theory (DFT) are implemented to explore the effect of Ce doping on the electronic structure and optical properties of LaBr3 crystals using generalized gradient approximation (GGA) +U. And band structure, density of states and optical properties are discussed. Due to the transition of Ce3+ ion from 4f-orbital to 5d-orbital, the band gaps of LaBr3:Ce (0.63 eV) is narrower than that of LaBr3 (3.569 eV), which produce more visible light in the same range of irradiated energy. Otherwise, the absorption spectrum (15.6 μm-1) and reflection index (less than 12%) of LaBr3:Ce are smaller than LaBr3 (20 μm-1, less than 15%, respectively), leading to transmit more visible light. The research shows reason that Ce doping can improve the luminescence performance of LaBr3 scintillators and the results are compared with the available experimental data.

AB - First-principles calculations based on the density function theory (DFT) are implemented to explore the effect of Ce doping on the electronic structure and optical properties of LaBr3 crystals using generalized gradient approximation (GGA) +U. And band structure, density of states and optical properties are discussed. Due to the transition of Ce3+ ion from 4f-orbital to 5d-orbital, the band gaps of LaBr3:Ce (0.63 eV) is narrower than that of LaBr3 (3.569 eV), which produce more visible light in the same range of irradiated energy. Otherwise, the absorption spectrum (15.6 μm-1) and reflection index (less than 12%) of LaBr3:Ce are smaller than LaBr3 (20 μm-1, less than 15%, respectively), leading to transmit more visible light. The research shows reason that Ce doping can improve the luminescence performance of LaBr3 scintillators and the results are compared with the available experimental data.

KW - Electronic structure

KW - First-principles

KW - LaBr3

KW - LaBr3:Ce

KW - Optical properties

UR - https://www.scopus.com/pages/publications/85077960253

U2 - 10.1117/12.2542520

DO - 10.1117/12.2542520

M3 - 会议稿件

AN - SCOPUS:85077960253

T3 - Proceedings of SPIE - The International Society for Optical Engineering

BT - AOPC 2019

A2 - Zhou, Pu

A2 - Zhang, Jian

A2 - Li, Wenxue

A2 - Jiang, Shibin

A2 - Taira, Takunori

PB - SPIE

T2 - Applied Optics and Photonics China 2019: Advanced Laser Materials and Laser Technology, AOPC 2019

Y2 - 7 July 2019 through 9 July 2019

ER -

First principles study electronic and optical properties of LaBr3 and LaBr3:Ce crystal

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