Surface Structure and Electronic Properties of Lu3Al5O12

Lu3Al5O12 (LuAG) is a famous scintillator that has the advantages of high efficiency, high light yield, and fast decay after being doped with active ions. F centers (oxygen vacancies with two electrons) and antisite defects are the...

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Autores principales:	Weian Guo, Benxue Jiang, Jiajie Zhu, Long Zhang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> scintillation surface defect electronic properties Crystallography QD901-999
Acceso en línea:	https://doaj.org/article/fa9694331d724dff9cac095524e8e9c1
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spelling	oai:doaj.org-article:fa9694331d724dff9cac095524e8e9c12021-11-25T17:19:45ZSurface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>10.3390/cryst111114332073-4352https://doaj.org/article/fa9694331d724dff9cac095524e8e9c12021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4352/11/11/1433https://doaj.org/toc/2073-4352Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> (LuAG) is a famous scintillator that has the advantages of high efficiency, high light yield, and fast decay after being doped with active ions. F centers (oxygen vacancies with two electrons) and antisite defects are the most important defects and can greatly affect the scintillation performance in the bulk materials. However, the surface defects that strongly affect the spectrum of a single crystal (SC) and single crystal film (SCF) and the effect on the electronic properties have not been investigated. In this context, we investigate the surface structural and electronic properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> using first-principles calculations. The Lu atoms are six-fold and seven-fold coordinated with the O atoms on the S1 and S2 surfaces. The surface oxygen vacancies and antisites have considerably lower formation energies than for the bulk. The oxygen vacancies in the bulk introduce the occupied states in the band gap. The surface electronic states are mainly located on the oxygen atoms and can be eliminated via oxygen vacancies.Weian GuoBenxue JiangJiajie ZhuLong ZhangMDPI AGarticleLu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>scintillationsurface defectelectronic propertiesCrystallographyQD901-999ENCrystals, Vol 11, Iss 1433, p 1433 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> scintillation surface defect electronic properties Crystallography QD901-999
spellingShingle	Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> scintillation surface defect electronic properties Crystallography QD901-999 Weian Guo Benxue Jiang Jiajie Zhu Long Zhang Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>
description	Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> (LuAG) is a famous scintillator that has the advantages of high efficiency, high light yield, and fast decay after being doped with active ions. F centers (oxygen vacancies with two electrons) and antisite defects are the most important defects and can greatly affect the scintillation performance in the bulk materials. However, the surface defects that strongly affect the spectrum of a single crystal (SC) and single crystal film (SCF) and the effect on the electronic properties have not been investigated. In this context, we investigate the surface structural and electronic properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> using first-principles calculations. The Lu atoms are six-fold and seven-fold coordinated with the O atoms on the S1 and S2 surfaces. The surface oxygen vacancies and antisites have considerably lower formation energies than for the bulk. The oxygen vacancies in the bulk introduce the occupied states in the band gap. The surface electronic states are mainly located on the oxygen atoms and can be eliminated via oxygen vacancies.
format	article
author	Weian Guo Benxue Jiang Jiajie Zhu Long Zhang
author_facet	Weian Guo Benxue Jiang Jiajie Zhu Long Zhang
author_sort	Weian Guo
title	Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>
title_short	Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>
title_full	Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>
title_fullStr	Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>
title_full_unstemmed	Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>
title_sort	surface structure and electronic properties of lu<sub>3</sub>al<sub>5</sub>o<sub>12</sub>
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/fa9694331d724dff9cac095524e8e9c1
work_keys_str_mv	AT weianguo surfacestructureandelectronicpropertiesoflusub3subalsub5subosub12sub AT benxuejiang surfacestructureandelectronicpropertiesoflusub3subalsub5subosub12sub AT jiajiezhu surfacestructureandelectronicpropertiesoflusub3subalsub5subosub12sub AT longzhang surfacestructureandelectronicpropertiesoflusub3subalsub5subosub12sub
_version_	1718412507112013824

Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>

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