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In this work, we have implemented the Fisher-Lee formalism to couplenon-equilibrium Green functions with tight-binding Density Functional to tacklelarge molecular systems. This method is used to determine the decay constant ofa set of oligomers based on seven different monomers taken from the literaturein the non-resonant tunneling regime. Results show good agreement withexperimental measurements. The approach is then applied to explore theconformational pattern effect as well as the asymmetry and the strength ofcoupling with the electrode of bisthienylbenzene oligomers sandwiched betweengold (Au),titanium (Ti)and graphene (G)) electrodes The results indicate thatconformational patterns have low impact on the conductance, since thedelocalization of {\pi}-electrons exhibits similar behavior for all theconformations explored. The calculated attenuation factor is found to becomparable with the strength of contact coupling (Ti > Au = G). Electronicanalysis of metal-molecule interactions reveals the ionic nature of Ti-C bonds,through the emergence of a local dipole contributing to the work functionvariation of 0.35 eV. In addition, the Ti d-orbitals are found to be stronglycoupled with the lowest unoccupied orbital (LUMO) of BTB, thus facilitatingcharge transfer from Ti to the molecule, at the origin of this stronginterfacial dipole. However, the Au-C bond is found to be similar to the C-Cbond, with pure covalent character. The results confirm the hole transportmechanism observed experimentally in the cases of Au-(BTB)n-Au andAu-(BTB)n-Ti, and predict possible combined mechanism of both hole and electrontransport in the case of Ti(BTB)n-Ti.

Fast Fisher-Lee approach for conductance calculations on BTB-based molecular junctions: effects of isomerization and electrode coupling