Issue 6, 2024

Oxazine: an anchoring group serving as functional kernels to construct single-molecule switches

Abstract

As a central research target in molecular electronics, molecular switches have been extensively explored over the past decades. We theoretically demonstrate that when linking appropriate conjugated molecules to carbon electrodes, the de/rehydrogenation of 1,4-oxazine linkers efficiently switches single-molecule junctions between a low-conducting and a high-conducting state. This change is attributed to the modified energy gap of the central molecule as well as the charge rearrangement at the molecule–electrode interfaces. Based on the above findings, a single-molecule junction, employing an intramolecular proton transfer reaction as the switching mechanism, has been proposed. This realizes a maximum ON/OFF current ratio as high as 1.5 × 103. Furthermore, we show that an electrostatic gate field can control the proton transfer process and thus allow specific conductance states to be selected. Our findings provide a new perspective for the design of single-molecule switches relying on the anchoring groups rather than on the specific molecular backbones.

Graphical abstract: Oxazine: an anchoring group serving as functional kernels to construct single-molecule switches

Supplementary files

Article information

Article type
Paper
Submitted
12 okt 2023
Accepted
03 yan 2024
First published
03 yan 2024

J. Mater. Chem. C, 2024,12, 2194-2202

Oxazine: an anchoring group serving as functional kernels to construct single-molecule switches

S. Li, Y. Jiang, Y. Wang, D. Lin, H. Pan, Y. Wang, S. Sanvito and S. Hou, J. Mater. Chem. C, 2024, 12, 2194 DOI: 10.1039/D3TC03720G

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