Silicon - single molecule - silicon circuits

Reimers, Jeffrey R., Yang, Junhao, Darwish, Nadim, and Kosov, Daniel S. (2021) Silicon - single molecule - silicon circuits. Chemical Science, 12 (48). pp. 15870-15881.

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In 2020, silicon - molecule - silicon junctions were fabricated and shown to be on average one third as conductive as traditional junctions made using gold electrodes, but in some instances to be even more conductive, and significantly 3 times more extendable and 5 times more mechanically stable. Herein, calculations are performed of single-molecule junction structure and conductivity pertaining to blinking and scanning-tunnelling-microscopy (STM) break junction (STMBJ) experiments performed using chemisorbed 1,6-hexanedithiol linkers. Some strikingly different characteristics are found compared to analogous junctions formed using the metals which, to date, have dominated the field of molecular electronics. In the STMBJ experiment, following retraction of the STM tip after collision with the substrate, unterminated silicon surface dangling bonds are predicted to remain after reaction of the fresh tips with the dithiol solute. These dangling bonds occupy the silicon band gap and are predicted to facilitate extraordinary single-molecule conductivity. Enhanced junction extendibility is attributed to junction flexibility and the translation of adsorbed molecules between silicon dangling bonds. The calculations investigate a range of junction atomic-structural models using density-functional-theory (DFT) calculations of structure, often explored at 300 K using molecular dynamics (MD) simulations. These are aided by DFT calculations of barriers for passivation reactions of the dangling bonds. Thermally averaged conductivities are then evaluated using non-equilibrium Green's function (NEGF) methods. Countless applications through electronics, nanotechnology, photonics, and sensing are envisaged for this technology.

Item ID: 72818
Item Type: Article (Research - C1)
ISSN: 2041-6539
Copyright Information: © 2021 The Author(s). Published by the Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Date Deposited: 09 Mar 2022 00:33
FoR Codes: 51 PHYSICAL SCIENCES > 5108 Quantum physics > 510805 Quantum technologies @ 50%
34 CHEMICAL SCIENCES > 3406 Physical chemistry > 340604 Electrochemistry @ 50%
SEO Codes: 28 EXPANDING KNOWLEDGE > 2801 Expanding knowledge > 280120 Expanding knowledge in the physical sciences @ 100%
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