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
Abstract 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.
(Electronic transport in nanoscale materials and structures)
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11774085), Hunan Provincial Natural Science Foundation of China (Grant No. 2019JJ50016), and the General Project of Education Department in Hunan, China (Grant No. 19C261), and Science Foundation of Hengyang Normal University (Nos. 18D26 and 18D27).
Minghui Qu(曲明慧), Jiayi He(贺家怡), Kexin Liu(刘可心), Liemao Cao(曹烈茂), Yipeng Zhao(赵宜鹏), Jing Zeng(曾晶), and Guanghui Zhou(周光辉) Device design based on the covalent homocouplingof porphine molecules 2021 Chin. Phys. B 30 098504
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