Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling
Résumé
NEGF and DFT calculations within Fisher Lee formalism are used to explore the effect of the asymmetry and the strength of coupling with the electrode on transport properties of (1-(2-bisthienyl)benzene) oligomers. Electronic analysis of metal-molecule interactions reveals the ionic nature of Ti-C bonds inducing an interfacial dipole. The Ti d-orbitals are found to be strongly coupled to the lowest unoccupied orbital of BTB, thus facilitating charge transfer from Ti to the molecule. The hole transport mechanism is found in the cases of Au-(BTB)$_n$-Au and Au-(BTB)$_n$-Ti while possible combined hole and electron transport is predicted in the case of Ti-(BTB)$_n$-Ti.
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