Effect of Crystal and Band/Electronic Structures on Luminescence Property of Ce<sup>3+</sup> Doped Y-Si-O-N Luminescent Materials

Xiang-yu HU; Qiang-qiang ZHU; Yue ZHAI; Hong ZHANG; Min-hang HUANG; Yao MENG; Le WANG

doi:10.37188/CJL.20220105

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Effect of Crystal and Band/Electronic Structures on Luminescence Property of Ce³⁺ Doped Y-Si-O-N Luminescent Materials

Synthesis and Properties of Materials | 更新时间：2022-08-01

- Effect of Crystal and Band/Electronic Structures on Luminescence Property of Ce³⁺ Doped Y-Si-O-N Luminescent Materials
  增强出版
- Chinese Journal of Luminescence Vol. 43, Issue 7, Pages: 1061-1069(2022)
- 作者机构：
  
  中国计量大学光学与电子科技学院，浙江杭州　310018
- 作者简介：
- 基金信息：
  
  the Preeminence Youth Science Funds of Zhejiang Province(LR19F050001);the National Key R&D Plan(2017YFB0403100;2017YFB0403105);the National Natural Science Foundation of China(62075203;51832005;12104431;51702339)
- DOI：10.37188/CJL.20220105
  CLC： O482.31
- Published：05 July 2022，
  
  Received：25 March 2022，
  
  Revised：04 April 2022，
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胡翔宇,邾强强,翟玥等.Ce³⁺掺杂Y‐Si‐O‐N体系荧光材料晶体及能带/电子结构对其发光特性的影响[J].发光学报,2022,43(07):1061-1069.

HU Xiang-yu,ZHU Qiang-qiang,ZHAI Yue,et al.Effect of Crystal and Band/Electronic Structures on Luminescence Property of Ce³⁺ Doped Y-Si-O-N Luminescent Materials[J].Chinese Journal of Luminescence,2022,43(07):1061-1069.
胡翔宇,邾强强,翟玥等.Ce³⁺掺杂Y‐Si‐O‐N体系荧光材料晶体及能带/电子结构对其发光特性的影响[J].发光学报,2022,43(07):1061-1069. DOI： 10.37188/CJL.20220105.

HU Xiang-yu,ZHU Qiang-qiang,ZHAI Yue,et al.Effect of Crystal and Band/Electronic Structures on Luminescence Property of Ce³⁺ Doped Y-Si-O-N Luminescent Materials[J].Chinese Journal of Luminescence,2022,43(07):1061-1069. DOI： 10.37188/CJL.20220105.

摘要

当前白光LED主要通过采用蓝光芯片激发黄色发光YAG∶Ce

来实现，由于光谱中缺少足够的红光成分，光源通常存在显色性能较差的问题。因此，长波荧光材料（

600 nm）的应用对于高品质白光LED照明的实现尤为重要。为了进一步掌握配位结构对Ce

能带/电子结构的影响规律，指导Ce

离子掺杂长波荧光材料的设计研发，本文通过第一性原理计算，利用广义梯度近似（GGA）中密度泛函理论（DFT）深入研究了Y‐Si‐N‐O体系荧光材料Y

∶Ce

、Y

∶Ce

和Y

O∶Ce

的晶体及能带/电子结构特性，并结合实验测试结果对晶体及能带/电子结构与Ce

发光特性之间的内在关系进行分析。研究结果表明，针对Ce

离子掺杂长波荧光材料的设计研发，可以重点对具有高含N量、短Ce—N配位键、低对称性配位结构特性的氧氮化物材料进行筛选。

Abstract

Currently， the use of a blue LED chip in conjunction with the yellow-emitting YAG∶Ce

phosphor is recognized as the main approach for achieving high-brightness white light. However， due to the spectrum defect of the long-wavelength component， this approach has resulted in a poor color rendering performance of LED lighting devices. Thus， the luminescent materials with long-wavelength emission（

600 nm） are very important for high quality LED lighting devices. In order to develop Ce

doped luminescent materials with long-wavelength emission， the effect of coordination structure on the band/electronic structures of Ce

needs to be further studied. In this paper， based on the first-principles calculation， the crystal and band/electronic structures of Y

∶Ce

， Y

∶Ce

， and Y

O∶Ce

luminescent materials in Y-Si-O-N system were studied by using the density-functional theory（DFT） of the generalized gradient approximation（GGA）. To understand the relationship between band/electronic structures and the luminescence properties of Ce

， the emission and excitation spectra of these luminescent materials were also studied. According to the research conclusions， the oxynitride structures with higher nitrogen content， shorter Ce—N bond lengths， and lower point symmetry coordination structure are suitable for the development of Ce

doped luminescent materials willing to achieve long-wavelength emission.

关键词

LED照明显示Ce3+离子长波长发光第一性原理计算晶体结构能带/电子结构

Keywords

LED lightingCe3+ long-wavelength emissionfirst-principles calculationcrystal structureband/electronic structures

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Related Author

Xiang-yu HU

Qiang-qiang ZHU

Yue ZHAI

Hong ZHANG

Min-Hang UANG

Yao MENG

Le WANG

LU Ziwei

Related Institution

Ningbo Institute of Materials Technology & Engineering， Chinese Academy of Sciences

School of Materials Science and Chemical Engineering， Ningbo University

State Key Laboratory of Rare Metals Separation and Comprehensive Utilization， Guangdong Provincial Key Laboratory of Rare Earth Development and Application， Institute of Resources Utilization and Rare Earth Development， Guangdong Academy of Sciences

Department of Physics， School of Physical Sciences， University of Science and Technology of China

CAS Key Laboratory of Microscale Magnetic Resonance， University of Science and Technology of China

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⁰

Effect of Crystal and Band/Electronic Structures on Luminescence Property of Ce3+ Doped Y-Si-O-N Luminescent Materials

DOI：10.37188/CJL.20220105

摘要

Abstract

关键词

Keywords

references

Effect of Crystal and Band/Electronic Structures on Luminescence Property of Ce³⁺ Doped Y-Si-O-N Luminescent Materials