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Insight into the Characteristics of 4f-Related Electronic Transitions for Rare-Earth-Doped KLuS2 Luminescent Materials through First-Principles Calculation
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-12-20 , DOI: 10.1021/acs.jpcc.9b10273 Lingjun He 1 , Junling Meng 1 , Jing Feng 1 , Zhixiang Zhang 1 , Xiaojuan Liu 1 , Hongjie Zhang 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-12-20 , DOI: 10.1021/acs.jpcc.9b10273 Lingjun He 1 , Junling Meng 1 , Jing Feng 1 , Zhixiang Zhang 1 , Xiaojuan Liu 1 , Hongjie Zhang 1
Affiliation
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Rare-earth (RE) doped ternary sulfide (KLuS2) compounds, which serve as expected X-ray phosphors and white-light-emitting diode (LED) solid-sate lighting devices, have aroused intense interest recently. However, the underlying luminescence mechanism and the rule of 4f-related electronic transition are still unknown, which are full of significance for the exploration of advanced RE-based luminescent materials. With these issues to be addressed in mind, a series of KLuS2:RE (RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) compounds are investigated using first-principles calculations. Based on the analysis of the equilibrium geometries and electronic structures, three types of electric-dipole-allowed transitions are revealed and three promising luminescence centers (RE = Dy, Ho, Er) are figured out. Furthermore, we have designed three new-style codoped KLuS2:Dy/Ho, KLuS2:Dy/Er, and KLuS2:Ho/Er materials to enrich the RE-doped KLuS2 family. We hope the current contribution is conducive to understanding the role of 4f in luminescent materials and provides theoretical guidelines for further preparing desired optical materials.
中文翻译：
通过第一性原理计算了解稀土掺杂的KLuS 2发光材料的4f相关电子跃迁的特性
稀土（RE）掺杂的三元硫化物（KLuS 2）化合物作为预期的X射线荧光粉和白色发光二极管（LED）固态照明设备，引起了人们的极大兴趣。然而，其潜在的发光机理和与4f相关的电子跃迁的规则仍是未知的，这对于探索先进的基于RE的发光材料具有十分重要的意义。考虑到这些问题，一系列KLuS 2：RE（RE = Ce，Pr，Nd，Sm，Eu，Gd，Tb，Dy，Ho，Er，Tm，Yb）化合物使用第一性原理计算进行研究。根据对平衡几何构型和电子结构的分析，揭示了三种类型的允许电偶极跃迁，并找出了三个有希望的发光中心（RE = Dy，Ho，Er）。此外，我们设计了三种新型共掺杂KLuS 2：Dy / Ho，KLuS 2：Dy / Er和KLuS 2：Ho / Er材料，以丰富RE掺杂的KLuS 2系列。我们希望当前的贡献有助于理解4f在发光材料中的作用，并为进一步制备所需的光学材料提供理论指导。
更新日期：2019-12-20
中文翻译：
通过第一性原理计算了解稀土掺杂的KLuS 2发光材料的4f相关电子跃迁的特性
稀土（RE）掺杂的三元硫化物（KLuS 2）化合物作为预期的X射线荧光粉和白色发光二极管（LED）固态照明设备，引起了人们的极大兴趣。然而，其潜在的发光机理和与4f相关的电子跃迁的规则仍是未知的，这对于探索先进的基于RE的发光材料具有十分重要的意义。考虑到这些问题，一系列KLuS 2：RE（RE = Ce，Pr，Nd，Sm，Eu，Gd，Tb，Dy，Ho，Er，Tm，Yb）化合物使用第一性原理计算进行研究。根据对平衡几何构型和电子结构的分析，揭示了三种类型的允许电偶极跃迁，并找出了三个有希望的发光中心（RE = Dy，Ho，Er）。此外，我们设计了三种新型共掺杂KLuS 2：Dy / Ho，KLuS 2：Dy / Er和KLuS 2：Ho / Er材料，以丰富RE掺杂的KLuS 2系列。我们希望当前的贡献有助于理解4f在发光材料中的作用，并为进一步制备所需的光学材料提供理论指导。
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