类质同象替代对白磷钙石型发光材料的结构与发光性能调控研究

Mineral luminescent materials belong to both the mineralogy and crystallography research fields, and they are also important research contents in the luminescence field. Therefore, they have become a research hotspot in recent years. Research of mineral luminescent materials. on the one hand, it can reflect mineral composition and structural characteristics, and obtain genetic mineralogy information; on the other hand, it helps to further understand the structure and physical properties of luminescent minerals, and to artificially simulate and explore new luminescent materials. Rare-earth ion-doped whitlockite luminescent materials have great potential advantages in the field of lighting. However, the relationship between their structure and luminescent properties is not yet systematically studied, which seriously hampers the research of new high-efficiency whitlockite luminescent substrates. In this project, rare earth ion doped whitlockite luminescent materials will be synthesized by solid reaction, and the study on cationic isomorphous substitution effects on the structure and luminescence properties will be investigated. The samples will be characterized using a variety of advanced test methods, combining the structure refinement and crystal field theory and the first principle density functional theory to clarify the relationship of composition, structure and luminescent properties, to obtain crystal field environment control method and optimization technology of luminescence properties of the rare earth ions doped whitlockite, providing a theoretical basis and experimental guidance for the development of new luminescent materials whitlockite luminescent material and other minerals.

矿物发光材料既属于矿物学和晶体学的研究范畴，同时也是发光领域的重要研究内容，因此成为近年来的研究热点。矿物发光材料的研究一方面可以反应矿物的成分和结构特征，从而获得成因矿物学信息；另一方面有助于进一步认识发光矿物的结构与物性，实现人工模拟及探索新型发光材料。稀土离子掺杂的白磷钙石型发光材料在照明领域具有巨大的潜在优势，然而其结构与发光性能关系研究尚不系统，严重阻碍了新型高效白磷钙石发光基质的研究。本项目拟采用固相法合成稀土离子掺杂的白磷钙石发光材料，研究阳离子类质同像替代对其结构及发光性能的影响。采用多种测试表征手段对样品进行表征，结合结构精修、晶体场理论、第一性原理及密度泛函理论，澄清白磷钙石发光材料的成分、结构与发光性能之间的关系，以期获得稀土离子掺杂白磷钙石晶体场环境的调控方法和发光性能的优化技术，为新型白磷钙石型发光材料乃至其他矿物发光材料的研发奠定理论及实验基础。

稀土离子掺杂的白磷钙石型发光材料在照明领域具有巨大的潜在优势，然而其结构与发光性能关系研究尚不系统，严重阻碍了新型高效白磷钙石发光基质的研究。本项目采用固相法合成了白磷钙石型发光材料，以晶体场理论、第一性原理计算和结构精修方法为基础，通过对Ce3+/Eu2+晶体场研究（如晶体对称性、原子配位、共价键长，晶体场强度等）和Ce3+/Eu2+周围配位离子的变化对其能带结构的影响（尤其是决定其发光对应的能带），系统研究了单阳离子和双阳离子协同调控对白磷钙石型发光材料结构及发光性能的影响及其影响机制，揭示了类质同象替代对Ce3+/Eu2+的能带结构与电子跃迁的影响规律。本项目的研究成果可为稀土离子掺杂的白磷钙石型发光材料乃至其它矿物结构发光材料的制备提供实验及理论依据。此外，还可实现我国稀土高值化的应用。