Controlling piezoresistance in single molecules through the isomerisation of bullvalenes

Jeffrey R. Reimers (), Tiexin Li, André P. Birvé, Likun Yang, Albert C. Aragonès, Thomas Fallon (), Daniel S. Kosov () and Nadim Darwish ()
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Jeffrey R. Reimers: Shanghai University
Tiexin Li: Curtin University
André P. Birvé: University of Newcastle
Likun Yang: Shanghai University
Albert C. Aragonès: University of Barcelona
Thomas Fallon: University of Newcastle
Daniel S. Kosov: James Cook University
Nadim Darwish: Curtin University

Nature Communications, 2023, vol. 14, issue 1, 1-13

Abstract: Abstract Nanoscale electro-mechanical systems (NEMS) displaying piezoresistance offer unique measurement opportunities at the sub-cellular level, in detectors and sensors, and in emerging generations of integrated electronic devices. Here, we show a single-molecule NEMS piezoresistor that operates utilising constitutional and conformational isomerisation of individual diaryl-bullvalene molecules and can be switched at 850 Hz. Observations are made using scanning tunnelling microscopy break junction (STMBJ) techniques to characterise piezoresistance, combined with blinking (current-time) experiments that follow single-molecule reactions in real time. A kinetic Monte Carlo methodology (KMC) is developed to simulate isomerisation on the experimental timescale, parameterised using density-functional theory (DFT) combined with non-equilibrium Green’s function (NEGF) calculations. Results indicate that piezoresistance is controlled by both constitutional and conformational isomerisation, occurring at rates that are either fast (equilibrium) or slow (non-equilibrium) compared to the experimental timescale. Two different types of STMBJ traces are observed, one typical of traditional experiments that are interpreted in terms of intramolecular isomerisation occurring on stable tipped-shaped metal-contact junctions, and another attributed to arise from junction‒interface restructuring induced by bullvalene isomerisation.

Date: 2023
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DOI: 10.1038/s41467-023-41674-z

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