First-Principles Investigation of Electronic Structure and Energy Level Scheme of Phosphors: The Lanthanide-Doped Sr2P2O7
First-Principles Investigation of Electronic Structure and Energy Level Scheme of Phosphors: The Lanthanide-Doped Sr2P2O7
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荧光粉电子结构和能级方案的第一性原理研究：稀土掺杂Sr2P2O7
DOI：
10.1149/2162-8777/abfc27
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发表时间：
2021-04
影响因子：
2.2
通讯作者：
Wu Yelong
中科院分区：
文献类型：
--
作者：
Yu Jinying;Fan Yufan;Wu Lina;Sun Bei;Wu Yelong
采用屏蔽杂化密度泛函方法（HSE 0 6），系统地研究了镧系元素（Ln）掺杂Sr 2 P2 O 7的电子结构、电子跃迁特征和能级结构.同时考虑了Ln 2+和Ln 3+掺杂。结果表明，由于Ln 2+/3+离子的掺杂，在基质Sr 2 P2 O 7的带隙中引入了一些额外的Ln 4f和5d态，导致了电子结构和发光性质的变化.系统地研究了Ln的4f和5d态的具体位置以及电子跃迁，特别是4f → 5d跃迁的可能性。根据计算的电子结构构造了能级方案，与实验方案吻合较好。这一工作给出了Ln掺杂对材料的影响的全貌。它可以应用于所有的Ln掺杂荧光材料，并有助于发现新的明亮的闪烁体材料。
Using screened hybrid density functional theory (HSE06), the electronic structure, character of electronic transition and energy level scheme of lanthanide (Ln)-doped Sr 2 P 2 O 7 are systematically investigated. Both Ln 2+ and Ln 3+ dopants are considered. It is found that, owing to the doping of Ln 2+/3+ ions, some extra Ln 4 f and 5d states are introduced in the host Sr 2 P 2 O 7 band gap, causing a change in the electronic structures and the luminescence properties. The specific locations of the Ln 4 f and 5d states and the possibility of electronic transitions, especially the 4 f→ 5d, are systematically studied. The energy level scheme is constructed from the calculated electronic structures, and it fits well with the experimental scheme. This work gives a whole picture of the Ln doping effect on the materials. It can be applied to all Ln-doped fluorescent materials and to aid in the discovery of new bright scintillator materials.