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Thermodynamic Stabilities and Transition Levels of Native Defects and Lanthanide Ions in Sr2MgSi2O7
- Chinese Journal of Luminescence Vol. 41, Issue 6, Pages: 655-663(2020)
- 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：国家自然科学基金;国家自然科学基金;功能分子固体教育部重点实验室开放基金;安徽省高校优秀青年人才支持计划重点项目;安庆师范大学校级教研项目
DOI：10.3788/fgxb20204106.0655
CLC： O469Received：10 April 2020，
Accepted：2020-4-15，
Published：2020-06
- 稿件说明：
移动端阅览
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.
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
2
MgSi
2
O
7
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
2
MgSi
2
O
7
：Eu
2+
，Dy
3+
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
O
、Sr
Mg
、Mg
Sr
和Sr
Mg
-Mg
Sr
较容易在还原气氛下制备的Sr
2
MgSi
2
O
7
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
3+
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
2
MgSi
2
O
7
：Eu
2+
，Dy
3+
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
2
MgSi
2
O
7
(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
2+
Dy
3+
. The PBE0-calculated formation energies reveal that the defects/complex V
O
Sr
Mg
Mg
Sr
and Sr
Mg
-Mg
Sr
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
2+
Dy
3+
the neutral and singly negatively charged V
O
and Dy
3+
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
2+
Dy
3+
by using first-principles calculations
which can be adopted as the effective supplement of the experiment.
关键词
Keywords
references
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