Effectively Enhancing the Conductance of Asymmetric Molecular Wires by Aligning the Energy Level and Symmetrizing the Coupling
An asymmetric structure is an important strategy for designing highly conductive molecular wires for a gap-fixed molecular circuit. As the conductance enhancement in the current strategy is still limited to about 2 times, we inserted a methylene group as a spacer in a conjugated structure to modulat...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1985. - (2024) vom: 08. Feb. |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2024
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | An asymmetric structure is an important strategy for designing highly conductive molecular wires for a gap-fixed molecular circuit. As the conductance enhancement in the current strategy is still limited to about 2 times, we inserted a methylene group as a spacer in a conjugated structure to modulate the structural symmetry. We found that the conductance drastically enhanced in the asymmetric molecular wire to 1.5 orders of magnitude as high as that in the symmetric molecular wire. First-principles quantum transport studies attributed the effective enhancement to the synchronization of improved energy alignment and nearly symmetric coupling between the frontier orbitals and the electrodes |
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| Beschreibung: | Date Revised 09.02.2024 published: Print-Electronic Citation Status Publisher |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.3c03530 |