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arXiv 1002.4542cond-mat.mes-hall
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弱耦合单分子结的电致发光光谱

Electroluminescence spectra in weakly coupled single-molecule junctions

Johannes S. Seldenthuis, Herre S. J. van der Zant, Mark A. Ratner, Joseph M. Thijssen

摘要:

我们结合从头算量子化学计算与速率方程形式主义分析电致发光光谱在单分子结,最近测量的几个小组在扫描隧道显微镜设置。在我们的方法中,考虑了整个振动光谱。我们的方法导致良好的定量协议的测量和它们的电流和电压的依赖性的光谱特征。此外,我们的方法能够解释几个以前无法解释的功能。我们表明,在一般情况下,量子产率预计将被抑制在高偏置,如在一个测量中观察到的。此外,我们评论的振动弛豫时间的光谱的几个功能的影响。

英文摘要:

We have combined ab initio quantum chemistry calculations with a rate-equation formalism to analyze electroluminescence spectra in single-molecule junctions, measured recently by several groups in Scanning Tunneling Microscope setups. In our method, the entire vibrational spectrum is taken into account. Our method leads to good quantitative agreement with both the spectroscopic features of the measurements and their current and voltage dependence. Moreover, our method is able to explain several previously unexplained features. We show that in general, the quantum yield is expected to be suppressed at high bias, as is observed in one of the measurements. Additionally, we comment on the influence of the vibrational relaxation times on several features of the spectrum.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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