The Gating Efficiency of Single-Molecule Transistors

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Using self-consistent first principles calculations, we study the gating efficiency of fullerene-based single-molecule transistors. We find that the efficiency depends sensitively on the geometry of the gate electrode and on the contact coupling between the molecule and the source and drain electrodes. In particular, a 4-rectangles gate electrode that surrounds the junction is substantially more effective than a conventional single-rectangle gate electrode. As the coupling strength of the molecule to the source–drain electrode is reduced, the underlying molecular orbitals localize in space and are more readily shifted, giving rise to enhanced gating efficiency.
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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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