Sr2MgSi2O7中本征缺陷和镧系离子的热力学稳定性和转变能级

闻军; 汪燕; 江贵生; 郭海; 宁利新

doi:10.3788/fgxb20204106.0655

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Sr₂MgSi₂O₇中本征缺陷和镧系离子的热力学稳定性和转变能级

材料合成及性能 | 更新时间：2020-09-15

- Sr₂MgSi₂O₇中本征缺陷和镧系离子的热力学稳定性和转变能级
- Thermodynamic Stabilities and Transition Levels of Native Defects and Lanthanide Ions in Sr₂MgSi₂O₇
- 发光学报 2020年41卷第6期页码：655-663
- 作者机构：
  
  1.安庆师范大学电子工程与智能制造学院, 安徽安庆 246133
  2.安徽师范大学功能分子固体教育部重点实验室, 安徽芜湖 241000
  3.安徽师范大学光电材料科学与技术安徽省重点实验室, 安徽芜湖 241000
  4.浙江师范大学物理系, 浙江金华 321004
- 作者简介：
  
  [ "闻军(1987-)，男，安徽桐城人，博士，副教授，2013年于中国科学技术大学获得博士学位，主要从事稀土发光材料的第一性原理计算的研究。E-mail：jwen@aqnu.edu.cn" ]
  [ "郭海(1980-)，男，江西吉水人，博士，教授，2005年于中国科学技术大学获得博士学位，主要从事新型稀土光学功能材料的实验研究。E-mail：ghh@zjnu.cn" ]
- 基金信息：
  
  National Natural Science Foundation of China;National Natural Science Foundation of
- DOI：10.3788/fgxb20204106.0655
  中图分类号： O469
- 纸质出版日期：2020-6，
  
  收稿日期：2020-4-10，
  
  录用日期：2020-4-15
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闻军, 汪燕, 江贵生, 等. Sr₂MgSi₂O₇中本征缺陷和镧系离子的热力学稳定性和转变能级[J]. 发光学报, 2020,41(6):655-663.

Jun WEN, Yan WANG, Gui-sheng JIANG, et al. Thermodynamic Stabilities and Transition Levels of Native Defects and Lanthanide Ions in Sr₂MgSi₂O₇[J]. Chinese Journal of Luminescence, 2020,41(6):655-663.
闻军, 汪燕, 江贵生, 等. Sr₂MgSi₂O₇中本征缺陷和镧系离子的热力学稳定性和转变能级[J]. 发光学报, 2020,41(6):655-663. DOI： 10.3788/fgxb20204106.0655.

Jun WEN, Yan WANG, Gui-sheng JIANG, et al. Thermodynamic Stabilities and Transition Levels of Native Defects and Lanthanide Ions in Sr₂MgSi₂O₇[J]. Chinese Journal of Luminescence, 2020,41(6):655-663. DOI： 10.3788/fgxb20204106.0655.

摘要

利用基于标准PBE0泛函的杂化密度泛函理论计算了Sr

MgSi

中本征缺陷、缺陷复合对及镧系离子的缺陷形成能、热力学转变能级以及光跃迁能级，以研究它们在Sr

MgSi

：Eu

，Dy

的热致发光和长余辉发光过程中所起的作用。PBE0计算的形成能结果表明，缺陷V

、Sr

、Mg

和Sr

-Mg

较容易在还原气氛下制备的Sr

MgSi

材料中生成。基于PBE0计算的基质带隙（7.18 eV）和缺陷形成能，获得了上述较易形成的缺陷与复合对以及镧系离子的热力学转变能级和光跃迁能级。根据理论计算结果与实验所确定的陷阱深度的直接对比，电中性及带一个负电荷的氧空位与Dy

离子可以作为该材料中的电子陷阱，从而有助于其热致发光和长余辉发光。本研究的目的是利用第一性原理研究方法深入理解Sr

MgSi

：Eu

，Dy

的热致发光和长余辉发光机理，从而作为实验研究手段的一种有效补充。

Abstract

The formation energies and thermodynamic/optical transition energy levels of native defects

defect complexes and lanthanide ions in the Sr

MgSi

(SMSO) are calculated from hybrid density functional theory(DFT) with the standard PBE0 functional in order to study their contributions to the thermoluminescence (TL) and long-lasting luminescence (LLL) of the material SMSO:Eu

. The PBE0-calculated formation energies reveal that the defects/complex V

and Sr

-Mg

are relatively easily generated in the SMSO samples prepared under reducing atmospheres. The thermodynamic and optical transition energy levels of the easily generated defects/complex above and the lanthanide ions in the host are derived from the PBE0-calculated band gap (of 7.18 eV) and formation energies. Based on their comparison with the experimental results of trap depths of the SMSO:Eu

the neutral and singly negatively charged V

and Dy

ions (at Sr sites) are supposed to act as the electron traps. The aim of this study is to deeply understand the mechanisms of the TL and LLL in the long afterglow material SMSO:Eu

by using first-principles calculations

which can be adopted as the effective supplement of the experiment.

关键词

本征缺陷镧系离子热力学转变能级长余辉发光第一性原理

Keywords

native defectslanthanide ionsthermodynamic transition energy levelslong-lasting luminescencefirst-principles

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