新型硫属硅基非线性光学晶体材料探索与研究

项目名称： 新型硫属硅基非线性光学晶体材料探索与研究

项目编号： No.51502169

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 一般工业技术

项目作者： 梅大江

作者单位： 上海工程技术大学

项目金额： 20万元

中文摘要： 硫属非线性光学晶体材料是一类非常重要的中红外激光变频光电功能材料。但目前常用的硫属中红外非线性光学材料还存在激光损伤阈值较小的缺点，因此对其应用产生很大限制。由于材料的激光损伤阈值与带隙紧密相关，在本项目中我们将研究和探索具有宽带隙的高性能硫属非线性光学材料。通过引入四配位的硅-硫（硒）基团以及碱金属或碱土金属提高材料的带隙,同时加入稀土金属元素形成LnQn(Ln=稀土金属;Q=S,Se)基团，协同提高材料的非线性光学性能。结合结构与性能关系的第一性原理计算模拟，在硫属硅基材料中发现5-10种新型材料，并获得1-2个结构稳定、性能优秀的宽带隙中红外非线性效应光学材料，为后续研究和应用奠定基础。本项目的顺利实施，能够为我国中红外激光领域的发展提供坚实的材料支撑。

中文关键词： 中红外非线性光学晶体材料；带隙；；激光损伤阈值

英文摘要： The chalcogenide nonlinear optical (NLO) materials have been widely used for converting existing laser source to mid-far IR wavelengths. However, their practical applications are heavily hindered by the low laser damage thresholds. The enlargement of band gap can effectively increase the laser damage threshold in the NLO material. In this project, we propose that the incorporation of the SiQ4 (Q=S,Se) groups as well as alkali or alkali earth metals would increase the band gap of the chalcogenides NLO materials. The rare earth metal will also be introduced by forming the LnQn (Ln= rare earth metal; Q=S,Se) groups, and the synergistic interaction between SiQ4 and LnQn (Ln= rare earth metal; Q=S,Se) groups can significantly enhance the mid-IR NLO performances of the materials. With the help of the first principle calculations, we plan to synthesize 5-10 new chalcogenide compounds in which 1-2 materials possess stable structures, large band gaps, and good NLO properties in the mid-IR region, thus provide the good basis for further studies and applications of the mid-IR NLO materials. The successful implementation of this proposal can greatly support the development of the mid-IR laser field in China.

英文关键词： mid-IR nonlinear optical crystal material;band gap;laser damage threshold