基于侧基多通道和对称性破缺效应的分子电导调控

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中文摘要：化学取代是有效调节分子电导,产生多通道输运、量子干涉效应和其他机制的关键方法.但分子骨架和侧基之间存在复杂的相互作用,目前仍未被研究清楚.在本工作中,我们结合扫描隧道显微镜裂结实验技术和第一性原理计算方法,深入研究了具有不同σ和π侧基的分子电导.实验结果及理论分析表明,σ侧基的加入引起了分子前线轨道的对称性破缺并加剧了分子内散射,从而导致电导的降低.相反,π侧基引入了额外的电荷传输通道,实现了电荷传输的多通道效应,增加了分子的电导.这些发现为未来分子功能化和分子电子器件的设计提供了坚实的基础.

外文标题：Multiple-channel and symmetry-breaking effects on molecular conductance via side substituents

外文摘要：Chemical substitution represents a pivotal method that enables effective modulation of molecular con-ductance and production of multiple transport channels,quantum interference effects,and other mechanisms.How-ever,the intricate interplay that occurs between the molecular backbone and the side motifs remains largely unexplored.This study explores the conductance characteristics of molecular junctions that feature different σ and π side groups by using a synergistic approach that combines scanning tunneling mi-croscope break junction experiments with the results of first-principles calculations.Our analysis shows that the in-corporation of σ-side groups induces symmetry breaking in the frontier orbitals and increases intramolecular scattering,which then leads to reduced conductance.Conversely,the integration of π-side groups augments the molecular con-ductance through the multiple-channel effect,by which an additional π pathway is introduced for charge transport.The findings reported here provide valuable insights into both molecular functionalization and the future design of potential molecular electronic devices.

外文关键词：

side substituentmultiple-channel effectsymmetry-breaking effectsingle-molecule junction

作者：

郝杰、汪博宇、赵璁、霍雅妮、王进莹、贾传成、郭雪峰

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作者单位：

Center of Single-Molecule Sciences,Institute of Modern Optics,Frontiers Science Center for New Organic Matter,Tianjin Key Laboratory of Micro-scale Optical Information Science and Technology,College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350,China

Network for Computational Nanotechnology,School of Electrical and Computer Engineering,Purdue University,Indiana 47907,USA

Beijing National Laboratory for Molecular Sciences,National Biomedical Imaging Center,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China

关键词：

side substituent multiple-channel effect symmetry-breaking effect single-molecule junction

基金：

Natural Science Foundation of BeijingNational Key R&D Program of ChinaNational Key R&D Program of ChinaNational Key R&D Program of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of China

项目编号：

22220092022YFE01287002021YFA12001022021YFA120010122173050217278062215001321933001

出版年：

2024

DOI：

10.1007/s40843-024-2937-6

中国科学:材料科学(英文)

CSTPCD

ISSN：

年,卷(期)：2024.67(6)