Bucket Effect to Improve Third-Order Nonlinear Optical Response on Metal-Heteroaromatic Compounds  

作　　者：Zirui Wang Yu-Hui Fang Huaxing Lin Guoxiang Zhao Weiyin Yan Zuju Ma Qiao-Hong Li Jian Zhang 

机构地区：[1]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou,Fujian350002,China [2]School of Physical Science and Technology,ShanghaiTech University,Shanghai 201210,China [3]Collegeof ChemistryandMolecularEngineering,PekingUniversity,Beijing100871,China [4]School of Environmental and Materials Engineering,Yantai University,Yantai,Shandong 264005,China

出　　处：《Chinese Journal of Chemistry》2022年第22期2611-2617,共7页中国化学（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.92161105).

摘　　要：Carbolong compounds as a metal-heteroaromatic compound with both organometallic properties andπ-conjugated systems exhibit great potential in organic catalysis and optoelectronic devices.In this work,for the first time,the“Bucket Effect”is revealed to promote the third-order nonlinear optical(NLO)performance in metal-heteroaromatic compounds.We have successfully constructed and investigated a series of novel metallapentalenes with higher third-order NLO performance benefited from the“Bucket Effect”.Meanwhile,aromaticity and electron−hole analysis further confirm the internal homogeneity of organometallic rings,reduced bandgap,and enhanced low-energy peak response resulted in the enhanced third-order NLO effects.The success of this work is discovering an emerging material library of high third-order NLO effects,and illustrating the feasibility of engineering the high response metal-heteroaromatic optical devices at the electronic structure level.

关 键 词：Nonlinear optics METALLACYCLES Densityfunctional calculations AROMATICITY Carbolong chemistry 

分 类 号：O17[理学—数学]