石墨烯电极聚亚苯基分子结输运指数衰减因子调节  

Tuning Exponential Decay Factor in Oligophenylene Molecular Junctions with Graphene Nanoribbon Electrodes

作　　者：丁文策 刘广 李晓波 周光辉[1,4] Wence Ding;Guang Liu;Xiaobo Li;Guanghui Zhou(Department of Physics and Key Laboratory for Low-Dimensional Structures and Quantum Manipulation(Ministry of Education),Hunan Normal University,Changsha 410081,China;Department of Physics and Institute for Quantum Science and Engineering,Southern University of Science and Technology,Shenzhen 518055,China;Department of Applied Physics,School of Microelectronics and Physics,Hunan University of Technology and Business,Changsha 410205,China;Department of Physics,College of Sciences,Shaoyang University,Shaoyang 422001,China)

机构地区：[1]湖南师范大学物理系,教育部低维量子结构与调控重点实验室,长沙410081 [2]南方科技大学物理系,量子科学与工程研究院,深圳518055 [3]湖南工商大学微电子与物理学院物理系,长沙410205 [4]邵阳学院理学院物理系,邵阳422001

出　　处：《Chinese Journal of Chemical Physics》2023年第6期717-724,I0057,共9页化学物理学报（英文）

基　　金：supported by the National Natural ScienceFoundation of China(No.11774085 and No.12174100);the Research Founda-tion of Hunan Provincial Education Commission(No.16A124);the Hunan Provincial Innovation Foundation for Postgraduates(No.CX2016B165).

摘　　要：本文研究不同边缘形貌石墨烯纳米带电极之间,分别连接1、2或3个低聚亚苯基环分子结的电子输运性质.使用第一性原理结合非平衡格林函数计算,本文发现对所考虑的分子结输运电导都呈现随分子长度指数衰减的规律,且衰减因子的敏感依赖于电极石墨烯纳米带边缘形貌和分子-电极连接构型敏感.这一结果表明可以用改变纳米带边缘形貌、分子长度和连接方式来有效地调节通过分子结的电流,这为石墨稀电极分子器件设计提供可能的理论指导.We explore the transport properties of oligophenylene molecular junctions,where the center molecule containing 1,2,or 3 phenyls is sand-wiched between two graphene nanoribbons(GNR)with different edge shapes.According to the obtained results of the first-principles calculations combined with non-equilibrium Green’s function method,we find that the molecular length-dependent resistance of all examined oligophenylene molecular junctions follows well the exponential decay law with different slopes,and the exponential decay factor is sensitive to the edge shape of GNRs and the molecule-electrode connecting configuration.These observations indicate that the current through the oligophenylene molecular junction can be effectively tuned by changing the edge shape of GNRs,the molecular length,and the molecular contacting configuration.These findings provide theoretical insight into the design of molecular devices using GNRs as electrodes.

关 键 词：聚亚笨基分子结 石墨烯电极 输运性质 从头计算 

分 类 号：TQ127.11[化学工程—无机化工]