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Comprehensive Summary: Charge transport characterization of single‐molecule junctions is essential for the fundamental research of single‐molecule physical chemistry and the development towards single‐molecule electronic devices and circuits. Among the single‐molecule conductance characterization techniques, the single‐molecule break junction technique is widely used in tens of worldwide research laboratories which can generate a large amount of experimental data from thousands of individual measurement cycles. However, data interpretation is a challenging task for researchers with different research backgrounds, and the different data analysis approaches sometimes lead to the misunderstanding of the measurement data and even reproducibility issues of the measurement. It is thus a necessity to develop a user‐friendly all‐in‐one data analysis tool that automatizes the basic data analysis in a standard and widely accepted way. In this work, we present the XMe Code (Xiamen Molecular Electronics Code), an intelligent all‐in‐one data analysis tool for the comprehensive analysis of single‐molecule break junction data. XMe code provides end‐to‐end data analysis that takes in the original experimental data and returns electronic characteristics and even charge transport mechanisms. We believe that XMe Code will promote the transparency of the data analysis in single‐molecule electronics and the collaborations among scientists with different research backgrounds. [ABSTRACT FROM AUTHOR]

Photoresponsive molecular systems are essential for molecular optoelectronic devices, but most molecular building blocks are non‐photoresponsive. Employed here is a photoinduced proton transfer (PIPT) strategy to control charge transport through single‐molecule azulene junctions with visible light under ambient conditions, which leads to a reversible and controllable photoresponsive molecular device based on non‐photoresponsive molecules and a photoacid. Also demonstrated is the application of PIPT in two single‐molecule AND gate and OR gate devices with electrical signal as outputs. Out of the blue: By using a photoinduced proton‐transfer (PIPT) strategy, a non‐photoresponsive 1,3‐azulene derivative can be modulated in single‐molecule junctions by blue light, with conductance variation by almost one order of magnitude. This behavior can lead to potential applications in single‐molecule logic gate devices with electrical outputs. [ABSTRACT FROM AUTHOR]

We studied the single-molecule conductance through an acid oxidant triggered phenothiazine (PTZ-) based radical junction using the mechanically controllable break junction technique. The electrical conductance of the radical state was enhanced by up to 200 times compared to the neutral state, with high stability lasting for at least two months and high junction formation probability at room-temperature. Theoretical studies revealed that the conductance increase is due to a significant decrease of the HOMO-LUMO gap and also the enhanced transmission close to the HOMO orbital when the radical forms. The large conductance enhancement induced by the formation of the stable PTZ radical molecule will lead to promising applications in single-molecule electronics and spintronics. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Charge transport characterization of single‐molecule junctions is essential for the fundamental research of single‐molecule physical chemistry and the development towards single‐molecule electronic devices and circuits. Among the single‐molecule conductance characterization techniques, the single‐molecule break junction technique is widely used in tens of worldwide research laboratories which can generate a large amount of experimental data from thousands of individual measurement cycles. However, data interpretation is a challenging task for researchers with different research backgrounds, and the different data analysis approaches sometimes lead to the misunderstanding of the measurement data and even reproducibility issues of the measurement. It is thus a necessity to develop a user‐friendly all‐in‐one data analysis tool that automatizes the basic data analysis in a standard and widely accepted way. In this work, we present the XMe Code (Xiamen Molecular Electronics Code), an intelligent all‐in‐one data analysis tool for the comprehensive analysis of single‐molecule break junction data. XMe code provides end‐to‐end data analysis that takes in the original experimental data and returns electronic characteristics and even charge transport mechanisms. We believe that XMe Code will promote the transparency of the data analysis in single‐molecule electronics and the collaborations among scientists with different research backgrounds. [ABSTRACT FROM AUTHOR]

To explore solvent gating of single-molecule electrical conductance due to solvent-molecule interactions, charge transport through single-molecule junctions with different anchoring groups in various solvent environments was measured by using the mechanically controllable break junction technique. We found that the conductance of single-molecule junctions can be tuned by nearly an order of magnitude by varying the polarity of solvent. Furthermore, gating efficiency due to solvent–molecule interactions was found to be dependent on the choice of the anchor group. Theoretical calculations revealed that the polar solvent shifted the molecular-orbital energies, based on the coupling strength of the anchor groups. For weakly coupled molecular junctions, the polar solvent–molecule interaction was observed to reduce the energy gap between the molecular orbital and the Fermi level of the electrode and shifted the molecular orbitals. This resulted in a more significant gating effect than that of the strongly coupled molecules. This study suggested that solvent–molecule interaction can significantly affect the charge transport through single-molecule junctions. [ABSTRACT FROM AUTHOR]