包含多种非线性活性结构基元的红外非线性光学材料的高通量筛选

红外波段激光在军事和民用方面有重要的应用。通过红外非线性光学材料对现有激光进行频率变换是产生红外波段激光的重要方法。因此，研究和探索新型红外非线性光学材料具有重要的应用价值和学术意义。将多种非线性活性结构基元进行复合，利用其协同作用可以提高非线性光学材料的形成概率。然而如何在同时包含多种非线性活性结构基元的体系中实现红外非线性光学材料的高通量筛选，是该领域急需解决的重要问题。本项目拟利用三维电子衍射的动力学精修结合第一性原理计算在不需要生长微米级单晶以及合成纯的粉末样品的条件下，实现同时包含多种非线性活性结构基元的体系中新型红外非线性光学材料的高通量筛选；随后通过对比筛选得到的具有不同的非线性活性结构基元组合的新型红外非线性光学材料的关键性能，总结不同的非线性活性结构基元组合所带来的协同作用对红外非线性光学材料关键性能的影响，为新型红外非线性光学材料的设计提供新的理论依据。

Infrared (IR) laser has important applications in military and civil fields. It is significant method to generate IR lasers by frequency conversion of existing lasers through IR nonlinear optical (NLO) materials. Therefore, the research and exploration of new IR NLO materials has important application value and academic significance. The synergistic effects of recombination of various IR NLO building block units are always useful to improve the formation probability of NLO materials. However, it is an urgent problem that how to realize high-throughput screening of IR NLO materials in the system containing varieties of IR NLO active building block units. This project aims at utilizing the combination of dynamical refinement of electron diffraction and first principle calculations to realize high-throughput screening of IR NLO materials in the system containing varieties of IR NLO active building block units without growth of micrometer single crystals and synthesis of pure powder samples. Furthermore, synergistic effect of different combinations of IR NLO active building block units to pivotal properties will be summarized through comparison of pivotal properties of discovered IR NLO materials containing different combinations of IR NLO active building block units, which can provide new theoretical bases for design of new IR NLO materials.