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 pr...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.展开更多
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)+1 种基金the General Project of Education Department in Hunan,China(Grant No.19C261)Science Foundation of Hengyang Normal University(Nos.18D26 and 18D27).
文摘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.
