离子替代致使非线性光学效应增益的诱导机制研究

项目名称： 离子替代致使非线性光学效应增益的诱导机制研究

项目编号： No.11474353

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 杨志华

作者单位： 中国科学院新疆理化技术研究所

项目金额： 94万元

中文摘要： 二阶非线性光学(NLO)材料是当前光电子技术等领域的核心材料之一，通过引入不对称结构单元如含立体化学活性孤对电子（SCALP）基元是获得NLO材料有效手段。本课题组前期采用离子替换机制初步获得了M2B5O9Cl、M2Ba3B3O9Cl(M=Ba,可引入具有SCALP基元的Pb)等NLO材料，然而离子替换前后NLO效应增益存在显著差异，且并不一一对应SCALP活性。故为能有效进行功能导向性材料设计与制备，本项目重点以一类阳离子替换前后的含氧酸盐材料为研究目标，拟开展：基于实验和第一性原理计算等数值方法，深入研究SCALP阳离子等因素诱导NLO活性机制；进而结合基团贡献追踪方法研究离子替换前后二阶NLO效应增益机制，揭示电子结构-微观结构-宏观性能内禀关联性质；通过NLO活性诱导机制研究，初步探索NLO材料筛选及可控制备方案。项目实施为NLO效应、紫外透过等功能导向性集成设计提供思路。

中文关键词： 电子结构；第一性原理计算；筛选和可控研究；密度泛函理论；非线性光学

英文摘要： Second order nonlinear optical (NLO) materials are one kind of the most important materials in the field of optoelectronic technology. With the idea of introducing non-centrosymmetry units such as units with the stereochemically active lone pair (SCALP) is one common way to obtain new materials with good NLO effect, we designed and synthesized M2B5O9Cl, M2Ba3B3O9Cl,etc, with SCALP cations by Ba-Pb substitution. However, NLO effect enhancements are apparently different among the borate groups after making Ba to Pb substitution, and not corresponding to SCALP activity. Therefore, aiming in design and synthesis new materials oriented by material functions, the present project will focus on a class of oxysalts. First, to study the induction mechanism of NLO active units from SCALP cations and other factors via experimental and the first-principles methods. Second, to investigate the NLO effect enhancement after making ion-substitution with the help of atom-contribution tracking scheme, and try to find the relationship among electronic structure, crystal structure and macroscopic properties. Third, to explore the strategy of material screening and controllable synthesis based on the studies of NLO active induction mechanism. The implement of the project may offer a novel approach for function-oriented integration design.

英文关键词： electronic structure;first-principle calculation;screening and controllable study;density functional theory;nonlinear optics