First-principles on Site Occupation and Luminescence Properties of Eu2+-doped <italic style="font-style: italic">A</italic>2CaPO4F（<italic style="font-style: italic">A</italic> = K， Rb）

QIAO Zheng; MA Jian; YING Xiao; NING Li-xin

doi:10.37188/CJL.20220148

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First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）

Invited Paper | 更新时间：2023-02-13

- First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）
- Chinese Journal of Luminescence Vol. 43, Issue 9, Pages: 1340-1349(2022)
- 作者机构：
  
  安徽师范大学物理与电子信息学院，安徽芜湖　241000
- 作者简介：
- 基金信息：
  
  National Natural Science Foundation of China(11974022)
- DOI：10.37188/CJL.20220148
  CLC： O482.31
- Published：05 September 2022，
  
  Received：20 April 2022，
  
  Revised：29 April 2022，
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乔政,马健,营逍等.Eu²⁺掺杂A₂CaPO₄F（A=K，Rb）格位占据和发光性质的第一性原理研究[J].发光学报,2022,43(09):1340-1349.

QIAO Zheng,MA Jian,YING Xiao,et al.First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）[J].Chinese Journal of Luminescence,2022,43(09):1340-1349.
乔政,马健,营逍等.Eu²⁺掺杂A₂CaPO₄F（A=K，Rb）格位占据和发光性质的第一性原理研究[J].发光学报,2022,43(09):1340-1349. DOI： 10.37188/CJL.20220148.

QIAO Zheng,MA Jian,YING Xiao,et al.First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）[J].Chinese Journal of Luminescence,2022,43(09):1340-1349. DOI： 10.37188/CJL.20220148.

摘要

⁃激活

CaPO

F（

K，Rb）荧光粉因具有优异的发光性能而引起研究人员的重点关注。然而，Eu

掺杂格位占据和光谱指认及其光谱调控机制依然不甚清楚。本文采用密度泛函理论系统计算了Eu

占据不同晶体学格位时的缺陷形成能及光学跃迁能量，以此为基础对发射光谱进行指认。结果表明，K

CaPO

F∶Eu

位于660 nm附近和480 nm附近的发射峰虽然都来自Eu

占据在K格位，但二者的电荷补偿方式不同：前者两个配位F原子被O原子取代，同时与其中一个O原子近邻的K原子被Ca原子取代；后者只有一个配位F原子被O原子取代。Rb

CaPO

F∶Eu

位于480 nm附近的发射峰来自Eu

占据Rb格位，电荷补偿方式为：两个配位F原子被O原子取代，同时与两个O原子都相邻的K原子被Ca原子取代。此外，对Eu

占据格位的配位环境和电子结构进行分析，讨论了其与光谱发射峰位置之间的变化关系。本工作不仅诠释了实验现象，还可以为实验上进一步优化荧光粉发光性能提供理论参考。

Abstract

-activated

CaPO

F（

K，Rb）phosphors have attracted significant attention for their superior luminescence properties. However， the site occupation， the associated spectral assignment of dopant Eu

， and hence the mechanism behind the site-regulated emission tuning， still remain elusive. Herein， we carried out systematic density functional theory calculations on defect formation energies and optical transitions of Eu

situated at different crystallographic sites with various local charge compensations. It shows that， for K

CaPO

F∶Eu

， the ~660 nm emission is due to Eu

located on the K site with charge compensation by two coordinating O

substitutions plus one Ca

near one of the two O

defects， while the ~480 nm emission comes from Eu

located on the K site with charge compensation by one coordinating O

substitution. For Rb

CaPO

F∶Eu

， the ~480 nm emission originates from Eu

located at the Rb site with two coordinating O

defects plus one Ca

near both the O

defects. On this basis， we analyze Eu

local environments and electronic properties， and discuss their relationship with the relative spectral shift from Eu

in K

CaPO

F∶Eu

to Rb

CaPO

F. Our results can not only assist in the understanding of experimental observations but also provide a theoretical basis for further performance optimization of the phosphors.

关键词

Eu2+掺杂A2CaPO4F（A=K，Rb）密度泛函理论计算格位占据发光性质

Keywords

Eu2+ -dopingA2CaPO4F （A=K， Rb）density functional theory calculationssite occupationluminescence properties

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Related Institution

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Key Laboratory of Novel Luminescent Materials and Nanostructures, Xinjiang Normal University

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⁰

First-principles on Site Occupation and Luminescence Properties of Eu2+-doped A2CaPO4F（A = K， Rb）

DOI：10.37188/CJL.20220148

摘要

Abstract

关键词

Keywords

references

First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）