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氢键和D-π-A型结构中微观相互作用对材料NLO性质的影响研究
雷晨
Thesis Advisor杨志华
2015-05-20
Degree Grantor中国科学院大学
Place of Conferral北京
Degree Name硕士
Degree Discipline材料工程
Keyword非线性光学机理 第一性原理 微观相互作用
Abstract

非线性光学材料因其在激光技术、信息存储、光通讯技术、生物成像等高科技领域的应用而成为研究的热点。有方向性的,有理论指导的设计和合成新型非线性光学材料成为多年来科学家投入大量精力来实现的目标,而有效设计需要建立在微观机理研究基础上。本文以一种有机无机杂化材料和一系列D-π-A型结构为研究对象,基于密度泛函理论的第一性原理计算探讨材料非线性光学的作用机理,分析微观基团对宏观结构、电子结构及光学效应的影响,重点研究包括含氢键弱相互作用和共价相互作用的共轭π键等微观相互作用对材料非线性光学(NLO)性质影响机制。本文的研究内容主要如下:(1) 以含有B(C4H4O5)2微观基团的有机无机杂化材料NH4B[D-(+)-C4H4O5]2·H2O(NBC)作为研究对象,利用第一性原理计算方法,分析了微观结构、微观结构的电子结构与二次谐波产生(second harmonic generation, SHG)效应之间的关联机制,首次利用量子力学方法研究氢键弱相互作用对非线性光学材料相关原子电子结构的影响及其对SHG效应来源的影响。该研究为实验研究提供指导,为实验研究者提供启发和参考,对寻找和设计新型的非线性光学晶体具有重要意义。(2) 在第一部分的研究基础上,我们设计合成了一种新的含氢键碱土金属苹果酸盐晶体材料。晶体结构分析和理论计算研究表明:氢键和Ba-O键相互协同对该碱土金属苹果酸盐材料结构稳定性起重要作用,且苹果酸配体的手性对结构对称性会产生一定的影响,认为有机配体手性会影响晶体的对称性。该项研究为设计新的非线性光学材料提供理论思路。(3) 引入性质优异的结构基元(非线性光学活性基元)是设计和合成非线性光学材料关键因素,其中具有共轭π键的非线性光学材料会具有更好的非线性光学性质。鉴于此,本文设计了一系列D-π-A型结构基元,研究了不同长度、不同数目和位置的原子取代的共轭π键对材料非线性光学性质的影响,为设计具有大倍频效应非线性光学材料提供技术支撑,同时对进一步发展可实际应用的非线性光学材料具有借鉴意义。

Other Abstract

The research about nonlinear optical (NLO) materials is a popular topic, for they play a crucial role in many high-tech fields, such as laser technique, data reserve, optical communication and biological imaging. It is an important target to design and synthesize new compounds directionally based on theory research. While, effective materials design should base on the result of microscopic mechanism research. In this work, we studied a kind of organic-inorganic hybrid materials and designed a series of D-π-A type structures to discuss the influence mechanism of the hydrogen bonds and covalent bonds interaction to the NLO effect. Here we analyzed the influence of the microstructure to the macrostructure, electronic structure and optical properties by using first-principle calculation method. The main research is given in the following: (1) The relationship between the SHG(Second harmonic generation) effect and microscopic structure, is studied by using first-principle calculation in a kind of organic-inorganic NLO material NBC (NH4B[D-(+)-C4H4O5]2·H2O) with the microstruture B(C4H4O5)2. The influence of hydrogen bonding interaction on electronic structure of the corresponding atoms and on the origin of SHG effect was analyzed. It will offer inspirations to the experimental researchers in designing and synthesizing new NLO materials. (2) Based on the first research part, we design and synthesize a new optical crystal materials that consists of alkaline earth metal cation Ba and malic ligand. The structure analysis and calculation result show that the synergy of hydrogen bond and Ba-O bond strengthen the stability. Through analyzing this compound family which include alkaline earth mental cation and malic ligand, the organic ligand chirality is supposed to influence the crystal symmetry. Additionally, this research provides the theory support to design new NLO materials. (3) An excellent NLO activity unit is very important to obtain a superior NLO crystal, and the NLO materials that contain conjugated π groups often reveal outstanding SHG response. Therefore, a series of simple D-π-A type structures are designed to study the further mechanism in NLO activity units, which includes the influence of different atom replacing and different π conjugated bridge length. And this research explores the further reason of NLO properties and offers the direction and inspiration to synthesize and design new applicable NLO materials in UV-Vis range.

Document Type学位论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4242
Collection材料物理与化学研究室
Recommended Citation
GB/T 7714
雷晨. 氢键和D-π-A型结构中微观相互作用对材料NLO性质的影响研究[D]. 北京. 中国科学院大学,2015.
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