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arXiv 1012.3650cond-mat.mes-hall
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分子结跃迁电压谱的改进

Improving Transition Voltage Spectroscopy of Molecular Junctions

Troels Markussen, Jingzhe Chen, Kristian S. Thygesen

摘要:

跃迁电压谱(TVS)是研究分子结的一种很有前途的光谱工具。TVS的原理是在Fowler-Nordheim图上找到最小值,其中$\ln(I/V^2)$与$1/V$作图,并将最小值处的电压$V_{\rm min}$与最接近的分子水平相关联。重要的是,$V_{\rm min}$大约是在$dI/dV$曲线中看到峰值所需电压的一半。因此,可以在相对低的电压下获得关于分子水平位置的信息。在这项工作中,我们表明,分子水平的位置可以确定在更低的电压,$V_{\rm min}^{(α)}$通过找到最小的$\ln(I/V^α)$与$α<2$。一个简单的洛伦兹传输模型的基础上,我们分析了理论{ \it从头算}以及实验$I-V$曲线,并表明,所需的电压,以确定分子水平可以减少由$\sim 30%$相比,传统的TVS。对于常规TVS,需要考虑分子结的对称性/不对称性以获得定量信息。我们发现,不对称的程度可以估计从图的$V_{\rm min}^{(α)}$与$α$。

英文摘要:

Transition voltage spectroscopy (TVS) is a promising spectroscopic tool for molecular junctions. The principles in TVS is to find the minimum on a Fowler-Nordheim plot where $\ln(I/V^2)$ is plotted against $1/V$ and relate the voltage at the minimum, $V_{\rm min}$, to the closest molecular level. Importantly, $V_{\rm min}$, is approximately half the voltage required to see a peak in the $dI/dV$ curve. Information about the molecular level position can thus be obtained at relatively low voltages. In this work we show that the molecular level position can be determined at even lower voltages, $V_{\rm min}^{(α)}$ by finding the minimum of $\ln(I/V^α)$ with $α<2$. On the basis of a simple Lorentzian transmission model we analyze theoretical {\it ab initio} as well as experimental $I-V$ curves and show that the voltage required to determine the molecular levels can be reduced by $\sim 30%$ as compared to conventional TVS. As for conventional TVS, the symmetry/asymmetry of the molecular junction needs to be taken into account in order to gain quantitative information. We show that the degree of asymmetry may be estimated from a plot of $V_{\rm min}^{(α)}$ vs. $α$.

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