Improving the response of 2D COFs to the surface doping strategies through rational design of their chemical structure

作     者：Xin Feng Xuefeng Liang Xinxia Li Zhou Fang Weiqiang Wei Lisheng Zhang Yan He Huifang Li 冯昕;梁雪峰;李鑫霞;方舟;魏伟强;张立胜;何燕;李慧芳

作者机构：College of Electromechanical EngineeringShandong Engineering Laboratory for Preparation and Application of High-Performance Carbon-MaterialsQingdao University of Science&TechnologyQingdao 266061China 

出 版 物：《Science China Materials》 (中国科学（材料科学）（英文版）)

年 卷 期：2024年第67卷第10期

页      面：3272-3281页

核心收录：

学科分类：0202[经济学-应用经济学] 02[经济学] 020205[经济学-产业经济学] 

基　　金：supported by the Key Program of the National Natural Science Foundation of China(52336003) the National Natural Science Foundation of China(22373054,52176076) the Natural Science Foundation of Shandong Province(ZR2020MB045) the Key R&D Program of Shandong Province(Major Science and Technology Innovation Project)(2023CXGC010315) the Taishan Scholar Project of Shandong Province(China)(ts20190937) 

主　　题：COF monolayers adsorption doping strategy energy level alignment conjugation degree density functional theory 

摘      要：The chemical structure of covalent organic frameworks(COFs)plays a key role in their response to the surface doping strategy used for tuning their electronic character,but it is still not fully *** explore a rational design proposal for their chemical structure,the electronic properties of three n-doped typical COFs,including boroncontaining(COF-1),triazine-based(CTF),and C–C bondlinked(GCOF)COFs,were investigated theoretically in this *** expected,the chemical doping effects are different for these *** dispersion of the frontier bands,the nuclear-independent chemical shift(NICS)aromaticity index results,distribution of the electron localization function(ELF),and Hirshfeld charge population plots show that part of the transferred electron from dopants will be offset by the intralayer charge transfer of ***,chemical doping effects are more significant if the electron distribution in the COFs is more *** means the response of COFs to the surface doping strategy should be dominated by the conjugation degree of their chemical *** results prove that the intrinsic conjugation degree of COFs plays a key role in such doping functionalization strategies,which are expected to provide more useful information for the initial structure design of COF materials and facilitate their practical applications as active electronic transport materials in nanoscale devices.