二维卟啉COFs二次谐波响应的第一性原理研究
First-principles study of second harmonic generation of two-dimensional porphyrin COFs
邓娇娇 1田维全1
作者信息
- 1. 重庆大学化学化工学院，重庆 401331
- 折叠
摘要
共价有机框架（COFs）具有结构可修饰性、扩展的共轭网络和良好的化学稳定性，使其成为有前景的非线性光学（NLO）材料。然而，COFs的高对称性会削弱其二阶NLO性质。通过将极性的薁与良好π共轭的卟啉结合，本研究设计了一系列具有不同连接类型（C=C、C=N、N=N和B=N键）的二维卟啉COFs。研究发现，薁和不同的连接类型能改变体系的电子结构，进而影响其NLO性质。其中，PoAzNN表现出强烈的二次谐波（SHG）响应，由三带项构成的单粒子跃迁过程是PoAzNN产生SHG过程的主要微观机制。对电子结构与NLO特性之间关联性的微观理解，有助于设计和实验探索具有卓越NLO性能的新型COF。
Abstract
The feasible structural manipulation, extended conjugation networks and good chemical stability of covalent organic frameworks (COFs) render them suitable as promising nonlinear optical (NLO) materials. However, the high symmetry of COFs diminishes their second order NLO properties. By combining the polarity of azulene with the good π-conjugation of porphyrin, a series of two-dimensional porphyrin COFs with various types of connections (C=C, C=N, N=N and B=N bonds) are designed in the present work. The study found that azulene and linkage types effectively regulate the electronic structure and NLO properties. Among these, PoAzNN exhibits a strong SHG response. The single?particle transition process dominated by three?band terms has dominant contribution to the SHG generation in PoAzNN. The microscopic understanding of the correlation between electronic structure and NLO properties facilitates the design and experimental exploration of novel COFs with exceptional NLO performance.关键词
物理化学/二维卟啉共价有机框架/第一性原理/二次谐波产生/非线性光学性质Key words
physical chemistry/2D porphyrin covalent organic framework/first-principles study/second harmonic generation/nonlinear optical properties引用本文复制引用
邓娇娇,田维全.二维卟啉COFs二次谐波响应的第一性原理研究[EB/OL].(2026-03-17)[2026-03-20].http://www.paper.edu.cn/releasepaper/content/202603-150.学科分类
化学/物理学
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