Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>
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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-11-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/11/11/1433 |
| _version_ | 1827676918148759552 |
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| author | Weian Guo Benxue Jiang Jiajie Zhu Long Zhang |
| author_facet | Weian Guo Benxue Jiang Jiajie Zhu Long Zhang |
| author_sort | Weian Guo |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T05:34:58Z |
| format | Article |
| id | doaj.art-fa9694331d724dff9cac095524e8e9c1 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T05:34:58Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-fa9694331d724dff9cac095524e8e9c12023-11-22T22:59:30ZengMDPI AGCrystals2073-43522021-11-011111143310.3390/cryst11111433Surface Structure and Electronic Properties of Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>Weian Guo0Benxue Jiang1Jiajie Zhu2Long Zhang3Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, ChinaKey Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, ChinaDepartment of Physics, Tongji University, Shanghai 200092, ChinaKey Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, ChinaLu<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.https://www.mdpi.com/2073-4352/11/11/1433Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>scintillationsurface defectelectronic properties |
| spellingShingle | 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> Crystals Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> scintillation surface defect electronic properties |
| title | 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_short | 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 |
| topic | Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub> scintillation surface defect electronic properties |
| url | https://www.mdpi.com/2073-4352/11/11/1433 |
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