Device design based on the covalent homocouplingof porphine molecules  

作　　者：Minghui Qu Jiayi He Kexin Liu Liemao Cao Yipeng Zhao Jing Zeng Guanghui Zhou 曲明慧;贺家怡;刘可心;曹烈茂;赵宜鹏;曾晶;周光辉(College of Physics and Electronic Engineering,Hengyang Normal University,Hengyang 421002,China;Department of Physics,Key Laboratory for Low-Dimensional Structures and Quantum Manipulation(Ministry of Education),Hunan Normal University,Changsha 410081,China)

机构地区：[1]College of Physics and Electronic Engineering,Hengyang Normal University,Hengyang 421002,China [2]Department of Physics,Key Laboratory for Low-Dimensional Structures and Quantum Manipulation(Ministry of Education),Hunan Normal University,Changsha 410081,China

出　　处：《Chinese Physics B》2021年第9期618-623,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11774085);Hunan Provincial Natural Science Foundation of China(Grant No.2019JJ50016);the General Project of Education Department in Hunan,China(Grant No.19C261);Science Foundation of Hengyang Normal University(Nos.18D26 and 18D27).

摘　　要：Porphine has a great potential application in molecular electronic devices.In this work,based on the density functional theory(DFT)and combining with nonequilibrium Green's function(NEGF),we study the transport properties of the molecular devices constructed by the covalent homocoupling of porphine molecules conjunction with zigzag graphene nanoribbons electrodes.We find that different couple phases bring remarkable differences in the transport properties.Different coupling phases have different application prospects.We analyze and discuss the differences in transport properties through the molecular energy spectrum,electrostatic difference potential,local density of states(LDOS),and transmission pathway.The results are of great significance for the design of porphine molecular devices in the future.

关 键 词：transport properties molecular electronic devices nonequilibrium Green's functions 

分 类 号：O626[理学—有机化学] TN02[理学—化学]