Effect of Electrode Orientations on Charge Transport in Alkanedithiol Single-Molecule Junctions

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• 作者：Arijit Sen ; Chao-Cheng Kaun
• 刊名：ACS Nano
• 出版年：2010
• 出版时间：November 23, 2010
• 年：2010
• 卷：4
• 期：11
• 页码：6404-6408
• 全文大小：285K
• 年卷期：0
• ISSN：1936-086X

文摘

Using first-principles calculations based on the density functional theory and the nonequilibrium Green’s functions approach, we study the charge transport in Au−alkanedithiol−Au single-molecule junctions with different electrode orientations and molecular lengths. We attribute the recently measured high-/low-conductance in these heterostructures to two distinct electrode orientations, [100] and [111], which can control the electrode−molecule coupling as well as the tunneling strength by way of diverse band structures. Our detailed analysis on the transmission spectra suggests that even a single alkanedithiol junction can serve as a double quantum-dot system to yield tunable quantum interference.