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arXiv · 1106.3656

Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

Troels Markussen·Robert Stadler·Kristian S. Thygesen
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Abstract

Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett. 2010, 10, 4260] we showed how the presence of such transmission nodes near the Fermi energy can be predicted solely from the structure of a conjugated molecule when the energies of the atomic p_z orbitals do not vary too much. Here we relax the assumption of equal on-site energies and generalize the graphical scheme to molecules containing different atomic species. We use this diagrammatic scheme together with tight-binding and density functional theory calculations to investigate QI in linear molecular chains and aromatic molecules with different side groups. For the molecular chains we find a linear relation between the position of the transmission nodes and the side group pi orbital energy. In contrast, the transmission functions of functionalized aromatic molecules generally display a rather complex nodal structure due to the interplay between molecular topology and the energy of the side group orbital.

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Troels Markussen, Robert Stadler, Kristian S. Thygesen. 2011-06-18. Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules. https://doi.org/10.1039/c1cp20924h

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