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Engineering Transport Orbitals in Single-Molecule Junctions
release_bjol27mfxzbfhgpi5icwz74pjm
by
Abdalghani Daaoub,
Luca Ornago,
David Vogel,
Pablo Bastante,
Sara Sangtarash,
Matteo Parmeggiani,
Jerry Kamer,
Nicolás Agraït,
Marcel Mayor,
Herre Van Der Zant,
Hatef Sadeghi
Published
by American Chemical Society (ACS).
2022
Abstract
Controlling charge transport through molecules is challenging because it requires engineering of the energy of molecular orbitals involved in the transport process. While side groups are central to maintaining solubility in many molecular materials, their role in modulating charge transport through single-molecule junctions has received less attention. Here, using two break-junction techniques and computational modeling, we investigate systematically the effect of electron-donating and -withdrawing side groups on the charge transport through single molecules. By characterizing the conductance and thermopower, we demonstrate that side groups can be used to manipulate energy levels of the transport orbitals. Furthermore, we develop a novel statistical approach to model quantum transport through molecular junctions. The proposed method does not treat the electrodes' chemical potential as a free parameter and leads to more robust prediction of electrical conductance as confirmed by our experiment. The new method is generic and can be used to predict the conductance of molecules.
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