基于Monte Carlo模拟的铒基稀土高掺杂纳米材料上转换发光过程的机理研究

深化发光机理认识，是解决稀土掺杂上转换发光纳米材料发光效率低这一瓶颈问题的重要前提。前期研究表明，对上转换发光过程进行Monte Carlo模拟可突破传统求解“速率方程组”方法的局限性，将发光过程分析从定性研究提升到定量化/半定量化水平。然而，目前该模拟方法还仅局限于研究传统材料体系，缺乏对新体系的拓展。因此，本项目拟以Monte Carlo模拟为手段，面向在发光效率提升上有突破的铒基稀土高掺杂新体系，研究Er和Er/Yb体系下稀土离子高浓度掺杂带来的离子间相互作用变化及三类内/外部环境（各向异性纳米结构、温度场和等离子体场）对发光过程的影响。通过理论模拟和光谱实验相结合，建立复杂环境下铒基稀土高掺杂纳米材料上转换发光过程的定量化/半定量化计算模型，实现以微观角度构建宏观发光规律的量化研究。本项目的成功实施，将为进一步研发发光增强的稀土掺杂上转换发光纳米材料奠定重要的理论基础。

Deepening the understanding of luminescence mechanism is an important prerequisite for solving the bottleneck problem of low luminescence efficiency of rare earth doped upconversion luminescent nanomaterials. Previous studies have shown that Monte Carlo simulation of the upconversion luminescence process can break through the limitations of the traditional method of solving the "rate equations" and upgrade the luminescence process analysis from the qualitative research to a quantitative/semi-quantitative level. However, so far, this simulation method is only limited within the traditional material systems and lacks the expansion research on new systems. Therefore, this project intends to apply Monte Carlo simulation as an approach and target on the newly developed erbium-based rare earth high-level-doping system that has a breakthrough in luminescence efficiency improvement, so that to study the ion-ion interaction change caused by the high concentration of rare earth ions in the Er and Er/Yb systems and the influence on the luminescence process from three types of internal/external environments (anisotropic nanostructures, temperature fields and plasma fields). With the combination of theoretical simulation and spectroscopic experiments, the quantitative/semi-quantitative calculation models for the upconversion luminescence process of erbium-based rare earth high-level-doping nanomaterials under complex environments are established, and a quantified study of macroscopic luminescence laws from a microscopic perspective is realized. The successful implementation of this project will lay an important theoretical foundation for the further development of luminescence-enhanced rare earth doped upconversion luminescent nanomaterials.