The role of nano-contacts in electrical transport through a molecular wire

Theoretical studies on electrical transport in a nano-device which consisting of two semi-infinite cubic leads with finite cross-sections separated by a typical molecular wire (MW) are carried out by including the effect of single and multiple contacts. The calculations are based on the tight-binding model and Green's function method in the coherent regime. In order to calculate the effect of contact coupling on molecular wire transport, we derive a theoretical formula based on the nearest and next nearest neighbor coupling strengths between the MW and the surface atoms in the simple cubic leads. This approach can be generalized to other leads with different lattice structure. The results show small changes in the transport properties with changing next nearest neighbor coupling strength. Some asymmetry is noted in the strong multiple contact limit. Also, we observe that with enlarging the cross-section size of leads, the current density increases and then leads to the quantum unit of conductance. Hence, our derived formalism can be used for devices attached to macroscopic surfaces. The theoretical results obtained, can be a base for developments in designing nano-electronic devices.