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

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Science China Materials 2024年第10期67卷 3272-3281页

作者： Xin Feng Xuefeng Liang Xinxia Li Zhou Fang Weiqiang Wei Lisheng Zhang Yan He Huifang Li College of Electromechanical Engineering Shandong Engineering Laboratory for Preparation and Application of High-Performance Carbon-MaterialsQingdao University of Science&TechnologyQingdao 266061China

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.

关键词： cof monolayers adsorption doping strategy energy level alignment conjugation degree density functional theory

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