Rare‐earth (RE) doped zinc oxides (ZnO) are regarded as promising materials for application in versatile color‐tuned devices. However, the understanding of underlying luminescence mechanism and the rule of 4 f‐related electronic transition is still limited, which is full of significance for the exploration of advanced RE‐based ZnO phosphors. Thus, a series of ZnO : RE (RE=Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb) phosphors have been investigated by means of first‐principles calculations. Meanwhile, we also consider the effect of native defects (V_O, V_Zn) on the luminescence of ZnO : RE phosphors. Accordingly, four types of electric‐dipole allowed transition processes are figured out in ZnO : RE family. Additionally, we manifest that the V_O can further improve the luminescent performance of ZnO : RE phosphors, and give insightful guidance to design desired RE‐based ZnO materials with excellent luminescence.

中文翻译：

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稀土掺杂的ZnO发光材料与4f相关的电子跃迁的研究：第一性原理的见解。

稀土（RE）掺杂的氧化锌（ZnO）被认为是在多功能彩色调谐设备中应用的有前途的材料。但是，对底层发光机理和与4 f相关的电子跃迁规律的理解 仍然很有限，这对于探索先进的基于RE的ZnO荧光粉具有十分重要的意义。因此，已经通过第一性原理计算研究了一系列ZnO：RE（RE = Ce，Pr，Nd，Sm，Gd，Tb，Dy，Ho，Er，Tm，Yb）荧光粉。同时，我们还考虑了自然缺陷（V _O，V _Zn）对ZnO：RE荧光粉发光的影响。因此，在ZnO：RE族中提出了四种类型的电偶极允许跃迁过程。此外，我们证明了V _O 可以进一步改善ZnO：RE荧光粉的发光性能，并为设计所需的具有出色发光性能的RE基ZnO材料提供有指导意义的指导。