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Effects of Zn impurities on the electronic properties of Pr doped CaTiO _3

机译：锌杂质对掺Pr的CaTiO_3电子性能的影响

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摘要

Microcosmic investigations of weak red-emitting materials are crucial for their further development and application. In this work, we have focused on the band structures and electronic properties of Pr mono- and (Zn, Pr) co-doped CaTiO _3 using density functional theory. Zn substitution for Ca or Ti tends to form clusters energetically with Pr substituting for Ca in CaTiO _3. In Pr mono-doped CaTiO _3, the O _(2p)→ Ti _(3d) transition in CaTiO _3 host corresponds to the centered 330 nm excitation spectra. The gap states above the valence band of ～1.30 eV and ～2.06 eV are hybridized by Pr _(4f), O _(2p) and Ti _(3d) orbitals. They are mainly due to Pr _(4f) orbitals in CaTiO _3:Pr. The former gap level is related to red emission at 614 nm due to ~1D _2→ ~3H _4 transition of Pr ~3 activator. The latter is related to the excitation spectra centered at 380 nm due to the low-lying Pr-to-mental intervalence charge transfer transitions (Pr ~3O ~(2-)Ti ~4?Pr ~4O ~2-Ti ~3). The band structures of (Zn, Pr) co-doped CaTiO _3 keep the similar gap levels to those in Pr mono-doped CaTiO _3. The incorporation of Zn brings out the two stronger localized gap states, which are hybridized by Pr _(4f), O _(2p) and Ti _(3d) orbitals, in comparison with those in Pr mono-doped CaTiO _3. Therefore, when Zn impurities are added into Pr doped CaTiO _3, the present calculations visualize the two enhanced levels and the distorted structures around Pr.
机译：弱红色发射材料的微观研究对于它们的进一步开发和应用至关重要。在这项工作中，我们使用密度泛函理论研究了Pr单和（Zn，Pr）共掺杂CaTiO _3的能带结构和电子性质。用Ca替代CaTiO _3中的Ca时，Zn替代Ca或Ti趋于形成能量簇。在Pr单掺杂CaTiO _3中，CaTiO _3主体中的O _（2p）→Ti _（3d）跃迁对应于居中的330 nm激发光谱。价带以上〜1.30 eV和〜2.06 eV的能隙状态与Pr _（4f），O _（2p）和Ti _（3d）轨道杂化。它们主要归因于CaTiO _3：Pr中的Pr _（4f）轨道。前间隙水平与Pr〜3活化剂的〜1D _2→〜3H _4跃迁有关，与614 nm处的红色发射有关。后者与中心位于380 nm处的激发光谱有关，这归因于低处的Pr到精神间隔电荷转移跃迁（Pr〜3O〜（2-）Ti〜4？Pr〜4O〜2-Ti〜3） 。 （Zn，Pr）共掺杂CaTiO _3的能带结构保持与Pr单掺杂CaTiO_3相似的能级。 Zn的掺入与Pr单掺杂CaTiO _3相比，具有两个较强的局部能隙态，它们由Pr _（4f），O _（2p）和Ti _（3d）轨道杂化。因此，当将Zn杂质添加到掺Pr的CaTiO_3中时，本计算结果可视化了Pr周围的两个增强能级和扭曲的结构。

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