二元硫属中远红外非线性光学材料构效关系研究与高通量计算设计

中远红外NLO晶体材料是一类不可或缺的先进激光材料，在激光通讯、光电对抗等高新领域有重要应用。相比于目前广泛研究的多元NLO材料，二元硫属化合物有着合成及晶体生长方面的独特优势，应是寻找新一代中远红外NLO材料的重要体系。该体系存在大量非心化合物，但其NLO性质缺乏系统研究，已知实用NLO材料还非常有限，迫切需要高通量计算方法的介入，加速这类复杂而特殊材料的研发。本项目拟采用第一原理计算耦合的高通量结构预测及数据挖掘方法，围绕NLO材料定量构效关系等科学问题，研究二元硫属NLO化合物原子尺度结构拓扑规律，积累非心化合物结构性能数据。补充完善NLO原子响应理论，探索NLO材料设计半经验筛选判据，揭示NLO材料物理新机制。在此基础上，发展适合二元硫属NLO材料的全链条高通量计算方法，高效设计新型高性能中远红外NLO材料，解决该类材料在结构设计中的关键问题，并为后续研究提供数据支撑和理论依据。

As indispensable advanced laser materials, middle and far-infrared (MFIR) nonlinear optical (NLO) materials have important applications in the high-tech fields of laser communication, photoelectric countermeasure, etc. Compared with the currently widely studied multicomponent NLO materials, the binary chalcogenides should be an important system in searching for the new generation of high performance NLO materials because of their unique advantages in the synthesis and crystal growth. There have been a large number of known noncentrosymetric phases and compounds in this system. However, the systematic researches on their NLO properties are lacking and the practically applicable NLO materials are very limited. Therefore, it is necessary to make use of the high-throughput computational methods to accelerate the research and development of such complex and important materials. By using the state-of-the-art first-principles calculations coupled with the high-throughput crystal structure prediction and data mining methods, this project focuses on the important scientific problem: the quantitative relationship between the structure and property of NLO materials, and aims to study the structural topology rules at the atomic length scale of the binary chalcogenides, and to accumulate the structure-property data of noncentrosymetric compounds. This project plans to further develop the NLO atomic response theory, to find some semi-empirical screening criteria for the design of NLO materials, and to reveal new physical mechanism of NLO materials. On the basis of theoretical research, this project intends to develop a systematic high-throughput computational method suitable for binary chalcogenide NLO materials, and to design new high performance binary chalcogenide NLO materials effectively. The goal of this project is to solve the key problems on the structural design of NLO materials, and to supply reliable data and theoretical basis for the further researches on NLO materials.