紫外非线性光学晶体分子设计

Molecular Design for Ultraviolet Nonlinear Optical Crystals

紫外非线性光学晶体对全固态激光器的发展起着举足轻重的作用,对性能优秀的紫外非线性光学晶体的探索是光电功能材料领域的研究热点。如何在种类繁多的晶体材料中高效地搜索并获得结构优化的紫外非线性光学晶体,是当前该领域研究的关键问题。对非线性光学材料构效关系研究的发展历史进行了回顾,重点介绍了阴离子基团理论以及第一性原理方法在新型紫外非线性光学材料探索中的重要应用。材料计算模拟方法不仅能够较准确地预测紫外非线性光学晶体的关键光学参数,并可以定量和直观地分析其与晶体结构特征之间的内在关系。通过将理论模拟与结构搜索、化学合成、粉末倍频效应测试、单晶生长等实验手段紧密结合,建立了快速高效的非线性光学材料分子设计专家系统。具体的科研数据及成果显示,发展和完善这一基于分子工程学基础的专家系统,将能加快非线性光学晶体的研究步伐,提升其自主创新水平。

Ultraviolet （UV） nonlinear optical （NLO） crystals play crucial role in the applications of the all-solid-state lasers. Exploration on the UV NLO crystals with superior performance is a research hotspot in optoelectronic functional materials, so the key point is how to efficiently find the suitable candidates with optimized structural features. In this work, we review the research history of the structure-property relation in UV NLO crystals, especially focusing on the important roles of anionic group theory and first-principles theory in this topic. These materials calculation methods can not only accurately predict the key optical properties in UV NLO crystals, but also quantitatively and intuitively elucidate the intrinsic relation between property and structure. The strong synergies among materials simulations, target structure searching, compound synthesis, powder NLO test and single crystal growth result in the construction of a molecular design system for the UV NLO crystals. The development of this system may significantly improve the research efficiency and greatly prompt the innovation capability on the NLO crystals in China.