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，
- 稿件说明：
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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

references

LI L Y，PENG M Y，VIANA B，et al. Unusual concentration induced antithermal quenching of the Bi2+ emission from Sr2P2O7∶Bi2+ ［J］. Inorg. Chem.， 2015，54（12）：6028-6034. doi: 10.1021/acs.inorgchem.5b00887http://dx.doi.org/10.1021/acs.inorgchem.5b00887

OH J H，KANG H，EO Y J，et al. Synthesis of narrow-band red-emitting K2SiF6∶Mn4+ phosphors for a deep red monochromatic LED and ultrahigh color quality warm-white LEDs ［J］. J. Mater. Chem. C， 2015，3（3）：607-615. doi: 10.1039/c4tc02042ahttp://dx.doi.org/10.1039/c4tc02042a

SCHMIECHEN S，STROBEL P，HECHT C，et al. Nitridomagnesosilicate Ba［Mg3SiN4］∶Eu2+ and structure-property relations of similar narrow-band red nitride phosphors ［J］. Chem. Mater.， 2015，27（5）：1780-1785. doi: 10.1021/cm504604dhttp://dx.doi.org/10.1021/cm504604d

付作岭，付喜宏，孙桂娟. 白光LED用红色荧光粉CaSnO3∶Eu3+的制备及光学性质［J］. 发光学报， 2011，32（7）：660-664. doi: 10.3788/fgxb20113207.0660http://dx.doi.org/10.3788/fgxb20113207.0660

FU Z L，FU X H，SUN G J. Preparation and optical properties of red emitting phosphor CaSnO3∶Eu3+ for white LED ［J］. Chin. J. Lumin.， 2011，32（7）：660-664.（in Chinese）. doi: 10.3788/fgxb20113207.0660http://dx.doi.org/10.3788/fgxb20113207.0660

BAI X，CAPUTO G，HAO Z D，et al. Efficient and tuneable photoluminescent boehmite hybrid nanoplates lacking metal activator centres for single-phase white LEDs ［J］. Nat. Commun.， 2014，5（1）：5702-1-8. doi: 10.1038/ncomms6702http://dx.doi.org/10.1038/ncomms6702

WANG L，ZHANG X，HAO Z D，et al. Enriching red emission of Y3Al5O12∶Ce3+ by codoping Pr3+ and Cr3+ for improving color rendering of white LEDs ［J］. Opt. Express， 2010，18（24）：25177-25182. doi: 10.1364/oe.18.025177http://dx.doi.org/10.1364/oe.18.025177

LI Y Q，DELSING A C A，DE WITH G，et al. Luminescence properties of Eu2+-activated alkaline-earth silicon-oxynitride MSi2O2-δN2+2/3δ （M= Ca，Sr，Ba）：a promising class of novel LED conversion phosphors ［J］. Chem. Mater.， 2005，17（12）：3242-3248. doi: 10.1021/cm050175dhttp://dx.doi.org/10.1021/cm050175d

LIDDELL K，THOMPSON D P. The crystal structure of Y3Si5N9O and revision of the compositions of some high nitrogen-containing M⁃Si⁃O⁃N （M= Y，La） phases ［J］. J. Mater. Chem.， 2001，11（2）：507-512. doi: 10.1039/b006053ohttp://dx.doi.org/10.1039/b006053o

KIM D，JI C W，LEE J，et al. Highly luminous N3–-substituted Li2MSiO4-δN2/3δ∶Eu2+（M = Ca，Sr，and Ba） for white NUV light-emitting diodes ［J］. ACS Omega， 2019，4（5）：8431-8440. doi: 10.1021/acsomega.8b03489http://dx.doi.org/10.1021/acsomega.8b03489

XU H B，ZHUANG W D，WANG L，et al. Synthesis and photoluminescence properties of a blue-emitting La3Si8N11O4∶Eu2+ phosphor ［J］. Inorg. Chem.， 2017，56（22）：14170-14177. doi: 10.1021/acs.inorgchem.7b02310http://dx.doi.org/10.1021/acs.inorgchem.7b02310

HIROSAKI N，XIE R J，KIMOTO K，et al. Characterization and properties of green-emitting β-SiAlON∶Eu2+ powder phosphors for white light-emitting diodes ［J］. Appl. Phys. Lett.， 2005，86（21）：211905-1-3. doi: 10.1063/1.1935027http://dx.doi.org/10.1063/1.1935027

WANG L，WEI R，ZHENG P，et al. Realizing high-brightness and ultra-wide-color-gamut laser-driven backlighting by using laminated phosphor-in-glass （PiG） films ［J］. J. Mater. Chem. C， 2020，8（5）：1746-1754. doi: 10.1039/c9tc05807ahttp://dx.doi.org/10.1039/c9tc05807a

UHEDA K，HIROSAKI N，YAMAMOTO Y，et al. Luminescence properties of a red phosphor，CaAlSiN3∶Eu2+，for white light-emitting diodes ［J］. Electrochem. Solid‐State Lett.， 2006，9（4）：H22-H25. doi: 10.1149/1.2173192http://dx.doi.org/10.1149/1.2173192

ZHU Q Q，WANG L，HIROSAKI N，et al. Extra-broad band orange‐emitting Ce3+‐doped Y3Si5N9O phosphor for solid-state lighting：electronic，crystal structures and luminescence properties ［J］. Chem. Mater.， 2016，28（13）：4829-4839. doi: 10.1021/acs.chemmater.6b02109http://dx.doi.org/10.1021/acs.chemmater.6b02109

LU F C，CHEN X Y，WANG M W，et al. Crystal structure and photoluminescence of （Y1-xCex）2Si3O3N4 ［J］. J. Lumin.， 2011，131（2）：336-341. doi: 10.1016/j.jlumin.2010.10.032http://dx.doi.org/10.1016/j.jlumin.2010.10.032

GENG D L，LI K，LIAN H Z，et al. Color-tunable luminescence of Y4Si2N2O7∶Ce3+，Tb3+，Dy3+ phosphors prepared by the soft-chemical ammonolysis method ［J］. Eur. J. Inorg. Chem.， 2014， 2014（11）：1955-1964. doi: 10.1002/ejic.201400001http://dx.doi.org/10.1002/ejic.201400001

JIANG H. Band gaps from the Tran-Blaha modified Becke-Johnson approach：a systematic investigation ［J］. J. Chem. Phys.， 2013，138（13）：134115-1-7. doi: 10.1063/1.4798706http://dx.doi.org/10.1063/1.4798706

KRESSE G，FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set ［J］. Phys. Rev. B，1996，54（16）：11169-11186. doi: 10.1103/physrevb.54.11169http://dx.doi.org/10.1103/physrevb.54.11169

ANISIMOV V I，ARYASETIAWAN F，LICHTENSTEIN A I. First-principles calculations of the electronic structure and spectra of strongly correlated systems：the LDA+ U method ［J］. J. Phys.：Condens. Matter，1997，9（4）：767-808. doi: 10.1088/0953-8984/9/4/002http://dx.doi.org/10.1088/0953-8984/9/4/002

MA Y Y，XIAO F，YE S，et al. Effects of Ce3+ and NH4Cl on structural and luminescent properties of Y2Si3O3N4∶Ce phosphors ［J］. J. Electrochem. Soc.， 2011，159（3）：J39-J42. doi: 10.1149/2.002203jeshttp://dx.doi.org/10.1149/2.002203jes

黄敏航，邾强强，孟遥，等. 激光照明用La3Si6N11∶Ce3+荧光玻璃薄膜合成及其性能调控［J］. 发光学报， 2021，42（10）：1482-1492. doi: 10.37188/cjl.20210076http://dx.doi.org/10.37188/cjl.20210076

HUANG M H，ZHU Q Q，MENG Y，et al. Synthesis and performance of La3Si6N11∶Ce3+ phosphor-in-glass films for laser lighting applications ［J］. Chin. J. Lumin.， 2021，42（10）：1482-1492. （in Chinese）. doi: 10.37188/cjl.20210076http://dx.doi.org/10.37188/cjl.20210076

HUANG X X，SUN J C，WEN J，et al. Site occupation and spectroscopic properties of Ce3+ in Y3Si5N9O from first-principles calculations ［J］. J. Alloys Compd.， 2018，730：57-61. doi: 10.1016/j.jallcom.2017.09.287http://dx.doi.org/10.1016/j.jallcom.2017.09.287

XU Y N，RULIS P，CHING W Y. Electronic structure and bonding in quaternary crystal Y3Si5N9O ［J］. Phys. Rev. B， 2005，72（11）：113101. doi: 10.1103/physrevb.72.113101http://dx.doi.org/10.1103/physrevb.72.113101

ZHU Q Q，HAO L Y，XU X，et al. A novel solid-state synthesis of long afterglow，Si‐N co‐doped，Y3Al5O12∶Ce3+ phosphor ［J］. J. Lumin.， 2016，172：270-274. doi: 10.1016/j.jlumin.2015.12.030http://dx.doi.org/10.1016/j.jlumin.2015.12.030

BIERNACKI S W，KAMIŃSKA A，SUCHOCKI A，et al. Nephelauxetic effect in LiNbO3∶Cr3+ crystals ［J］. Appl. Phys. Lett.， 2002，81（3）：442-444. doi: 10.1063/1.1493225http://dx.doi.org/10.1063/1.1493225

SCHUH C D，HAENNI D，CRAIGIE E，et al. Long wavelength multiphoton excitation is advantageous for intravital kidney imaging ［J］. Kidney Int.， 2016，89（3）：712-719. doi: 10.1038/ki.2015.323http://dx.doi.org/10.1038/ki.2015.323

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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