Deep knowledge on electronic and structural properties allows building electronic and optical devices for specific applications, such as light emitting diodes, laser transistors, gas sensors and solar cells. In this work, we present a discussion about the local and global distortions on the structural and electronic levels for undoped and Tb/Yb co-doped BaZrO₃ (BZO), synthesized via microwave assisted hydrothermal method. A structural investigation demonstrates that the main crystalline phase in all preparations is the cubic BaZrO₃, associated with low intensity minority phases, such as BaCO₃ and KCl, mainly when the doping concentration increases. Raman spectroscopy results presented vibrational modes associated with secondary structures and with the distortions in the lattice induced by the Tb³⁺ and Yb³⁺ ions. The particles size decreased, and they became irregularly shaped as a function of the doping ions concentration. X-ray absorption near edge structure (XANES) analysis around the Zr-L_II and L_III edges showed through the B/A ratio, the doping ions induce distortions in the ZrO₆ clusters. This last effect indeed can be interpreted by application of crystalline field effects associated to spin-orbit coupling on energy levels for modified Zr environments by the presence of Tb/Yb ions. Typical Tb³⁺ and Yb³⁺ transitions were assigned in photoluminescence spectra confirming the dopant incorporation in the host lattice. The comprehension of structural end electronic features on the crystalline field establishes a solid basis for further studies of co-doped BZO in optical applications.

对电子和结构特性的深入了解有助于为特定应用构建电子和光学设备，例如发光二极管、激光晶体管、气体传感器和太阳能电池。在这项工作中，我们讨论了通过微波辅助水热法合成的未掺杂和 Tb/Yb 共掺杂 BaZrO ₃ (BZO)在结构和电子水平上的局部和全局扭曲。结构研究表明，所有制备物中的主要晶相是立方 BaZrO ₃，与低强度少数相（如 BaCO _{3 ）相关}和 KCl，主要是当掺杂浓度增加时。拉曼光谱结果显示了与二级结构和由 Tb ³⁺和 Yb ³⁺离子引起的晶格畸变相关的振动模式。颗粒尺寸减小，并且随着掺杂离子浓度的变化，它们的形状变得不规则。Zr-L _II和 L _III边缘周围的 X 射线吸收近边缘结构 (XANES) 分析通过 B/A 比显示，掺杂离子导致 ZrO ₆变形集群。这最后一个效应确实可以通过应用与自旋轨道耦合相关的晶体场效应来解释，这种效应通过 Tb/Yb 离子的存在对改性 Zr 环境的能级进行。在光致发光光谱中指定了典型的 Tb ³⁺和 Yb ³⁺跃迁，证实了主晶格中的掺杂剂掺入。对晶体场结构末端电子特征的理解为进一步研究共掺杂 BZO 在光学应用中奠定了坚实的基础。