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First Principles Study of Ca3Sc2Si3O12:Ce3+ Phosphors
Wen Dinga,Jun Wenb*,Jun Chenga,Li-xin Ningc,Yu-cheng Huangc,Chang-kui Duana,Min Yina
Author NameAffiliationE-mail
Wen Dinga Department of Physics, University of Science and Technology of China, Hefei 230026, China  
Jun Wenb* School of Physics and Electronic Engineering, Anqing Normal University, Anqing 246011, China wenjunkd@mail.ustc.edu.cn 
Jun Chenga Department of Physics, University of Science and Technology of China, Hefei 230026, China  
Li-xin Ningc Center for Nano Science and Technology, Department of Physics, Anhui Normal University, Wuhu 241000, China  
Yu-cheng Huangc Center for Nano Science and Technology, Department of Physics, Anhui Normal University, Wuhu 241000, China  
Chang-kui Duana Department of Physics, University of Science and Technology of China, Hefei 230026, China  
Min Yina Department of Physics, University of Science and Technology of China, Hefei 230026, China  
Abstract:
Charge compensation plays a very important role in modifying the local atomic structure and moreover the spectroscopic property of an isolated luminescent center, and so has been widely adopted in phosphor designs. In this work, we carry out first principles calculations on various cases of Ce3+ centers in Ca3Sc2Si3O12 by considering the effects of the charge compensations related to N3-, Sc3+, Mn2+, Mg2+, and Na+. Firstly, the local structures around Ce3+ are optimized by using density functional theory calculations with supercell model. The 4f→5d transition energies of Ce3+ are then obtained from the CASSCF/CASPT2/RASSI-SO calculations performed on Ce3+-centered embedded clusters. The calculated energies support the previous assignments of the experimental spectra. Especially, a previously unclear peak is identified to be caused by Sc3+ substituting Si4+. The results show that the first principles calculations can be used as an effective tool for predicting and interpreting spectroscopic properties of the phosphors.
Key words:  Ca3Sc2Si3O12:Ce3+  4f→5d transition  First-principles  Charge compensation  Excitation spectra
FundProject:
Ca3Sc2Si3O12:Ce3+的第一性原理研究
丁文a,闻军b*,程军a,宁利新c,黄玉成c,段昌奎a,尹民a
摘要:
对Ca3Sc2Si3O12:Ce3+共掺杂N3-、Sc3+、Mn2+、Mg2+和Na+进行第一性原理计算,研究不同的电荷补偿对发光中心Ce3+的影响.首先利用密度泛函理论构建超晶胞模型对Ce3+周围的局部结构进行了优化,然后通过CASSCF/CASPT2 RASSI-SO计算得到Ce3+的4f→5d跃迁能量.计算数据与实验光谱相吻合.实验光谱中的一个未知峰值理论分析确认是Sc3+替代Si4+导致的.
关键词:  Ca3Sc2Si3O12:Ce3+  4f→5d跃迁  第一性原理计算  电荷补偿  激发光谱
DOI:10.1063/1674-0068/28/cjcp1411190
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