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Influence of Cation Substitution on the Complex Structure and Luminescent Properties of the ZnkIn2Ok+3 System
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-06-25 , DOI: 10.1021/acs.chemmater.0c02038 Javier García-Fernández 1 , Almudena Torres-Pardo 1 , Javier Bartolomé 2 , Ruth Martínez-Casado 2 , Qing Zhang 3 , Julio Ramírez-Castellanos 1 , Osamu Terasaki 3 , Ana Cremades 2 , José M. González-Calbet 1, 4
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-06-25 , DOI: 10.1021/acs.chemmater.0c02038 Javier García-Fernández 1 , Almudena Torres-Pardo 1 , Javier Bartolomé 2 , Ruth Martínez-Casado 2 , Qing Zhang 3 , Julio Ramírez-Castellanos 1 , Osamu Terasaki 3 , Ana Cremades 2 , José M. González-Calbet 1, 4
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The effect of In3+ substitution by Ga3+ or Al3+ on the structure and luminescent properties of Zn7In2–xMxO10 (M = Ga or Al; 0 ≤ x ≤ 1) oxides has been investigated by means of high spatial resolution X-ray spectroscopy and high-angle annular dark-field images, combined with magic angle spinning nuclear magnetic resonance spectroscopy. Local structural variations have been identified for the Al- and Ga-doped samples through the analysis of atomically resolved chemical maps and the identification of their structural environment within the wurtzite lattice. In3+ is distributed in a zig-zag modulation, while Al3+ and Ga3+ are located in a flat distribution at the center of the wurtzite block. Density functional theory calculations provide unambiguous evidence for the preferential flat location of Ga3+ and Al3+ associated with the different strains introduced in the structure as a result of their ionic radii. The characterization of the photoluminescence response reveals the appearance of new radiative recombination pathways for the doped materials because of the presence of new defect levels in the band gap of the Zn7In2O10 structure.
中文翻译：
阳离子取代对Zn k In 2 O k +3系统复杂结构和发光性能的影响
在的效果3+置换被Ga 3+或Al 3+对Zn的结构和发光性能7在2- X中号X ö 10（M =镓或Al; 0≤ X ≤1）的氧化物已被研究手段是高分辨率的X射线光谱学和高角度环形暗场图像，以及魔角旋转核磁共振光谱技术。通过分析原子分辨的化学图谱以及在纤锌矿晶格内确定其结构环境，已经确定了铝和镓掺杂样品的局部结构变化。在3+Al 3+和Ga 3+呈锯齿形分布，而纤锌矿块的中心呈平面分布。密度泛函理论计算为Ga 3+和Al 3+的优先平坦位置提供了明确的证据，这些位置与由于离子半径而引入结构的不同应变有关。由于在Zn 7 In 2 O 10结构的带隙中存在新的缺陷水平，光致发光响应的表征揭示了掺杂材料的新辐射复合路径的出现。
更新日期：2020-07-28
中文翻译：
阳离子取代对Zn k In 2 O k +3系统复杂结构和发光性能的影响
在的效果3+置换被Ga 3+或Al 3+对Zn的结构和发光性能7在2- X中号X ö 10（M =镓或Al; 0≤ X ≤1）的氧化物已被研究手段是高分辨率的X射线光谱学和高角度环形暗场图像，以及魔角旋转核磁共振光谱技术。通过分析原子分辨的化学图谱以及在纤锌矿晶格内确定其结构环境，已经确定了铝和镓掺杂样品的局部结构变化。在3+Al 3+和Ga 3+呈锯齿形分布，而纤锌矿块的中心呈平面分布。密度泛函理论计算为Ga 3+和Al 3+的优先平坦位置提供了明确的证据，这些位置与由于离子半径而引入结构的不同应变有关。由于在Zn 7 In 2 O 10结构的带隙中存在新的缺陷水平，光致发光响应的表征揭示了掺杂材料的新辐射复合路径的出现。
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