Length and end group dependence of the electronic transport properties in carbon atomic molecular wires

Abstract

Carrying out theoretical calculations using the nonequilibrium Green's function method combined with the density functional theory, the transport properties of functionalized atomic chains of carbon atoms with different lengths are investigated. The results show that the I-V evolution and rectifying performance can be affected by the length of wire when both ends of it is capped with the benzene-thiol attached with an amino group and the pyridine attached with nitro group. But when capped with the benzene-thiol attached with an amino group and the nitro group, we can observe a surprised result that different systems show similar I-V characteristics and their transport properties are almost independent of molecular length, which suggests that this is a favorable way to design more ideal molecular interconnecting wires with a high length-independent conductance behavior.

Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

“…In the last decade, an increasing amount of experimental evidences have demonstrated that spCCs can be mass produced in standard laboratory conditions, and, more surprisingly that spCCs can coexist with other carbon allotropic forms [9][10], with spCCs being stabilized by different endcapping groups and in particular by graphene terminations [11][12][13]. Graphene-terminated spCCs exhibit remarkable magnetic properties, sensitivity to axial strain and rectifying performances potentially enabling their use as spin-filters and spin-valves in magnetic nanodevices [14][15][16][17]. Endcapped spCCs stabilized by different terminations have also been proposed as building blocks of hydrogen-storage materials [18][19].…”

Enhanced Rectifying Performance in Copper-Linked Molecular Junctions

“…Especially the molecular rectifier, initiated by Aviram and Ratner, 15 will play a key role in basic research as well as in the field of electronic technology because it is a basic functional element for building an electronic circuit. Up to now, there has been a lot of experimental [16][17][18][19] as well as theoretical [20][21][22][23][24][25][26][27][28][29] studies on * Author to whom correspondence should be addressed. molecular rectifiers, suggest that metal-molecule interface coupling greatly affect the transport properties in such devices.…”

Effects of Geometry and Symmetry on Electron Transport through Graphene–Carbon-Chain Junctions

“…Larade et al 14 have observed negative differential resistance (NDR) due to the competition between the contact effects and the contribution of density of states. Deng et al 15,16 have also predicted NDR in a CAC junction connected to gold electrodes. Tongay et al 17 have concluded that the CAC structure is stable and can be easily doped, functionalized, or used to interconnect molecular devices.…”