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Voltage-Induced Single-Molecule Junction Planarization

Zang, Y and Fung, ED and Fu, T and Ray, S and Garner, MH and Borges, A and Steigerwald, ML and Patil, S and Solomon, G and Venkataraman, L (2021) Voltage-Induced Single-Molecule Junction Planarization. In: Nano Letters, 21 (1). pp. 673-679.

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Official URL: https://dx.doi.org/10.1021/acs.nanolett.0c04260


Probing structural changes of a molecule induced by charge transfer is important for understanding the physicochemical properties of molecules and developing new electronic devices. Here, we interrogate the structural changes of a single diketopyrrolopyrrole (DPP) molecule induced by charge transport at a high bias using scanning tunneling microscope break junction (STM-BJ) techniques. Specifically, we demonstrate that application of a high bias increases the average nonresonant conductance of single Au-DPP-Au junctions. We infer from the increased conductance that resonant charge transport induces planarization of the molecular backbone. We further show that this conformational planarization is assisted by thermally activated junction reorganization. The planarization only occurs under specific electronic conditions, which we rationalize by ab initio calculations. These results emphasize the need for a comprehensive view of single-molecule junctions which includes both the electronic properties and structure of the molecules and the electrodes when designing electrically driven single-molecule motors. © 2020 American Chemical Society.

Item Type: Journal Article
Publication: Nano Letters
Publisher: American Chemical Society
Additional Information: The copyright of this article belongs to American Chemical Society
Keywords: Calculations; Carrier transport; Charge transfer; Electronic properties; Physicochemical properties, Ab initio calculations; Break junctions; Diketopyrrolopyrroles; Electronic device; Planarization; Single molecule; Single-molecule junctions; Thermally activated, Molecules
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 19 Jan 2021 05:55
Last Modified: 19 Jan 2021 05:55
URI: http://eprints.iisc.ac.in/id/eprint/67704

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