Exact Analytic Formula for Conductance Predicting a Tunable Sommerfeld–Arrhenius Thermal Transition within a Single-Step Tunneling Mechanism in Molecular Junctions Subject to Mechanical Stretching,Advanced Theory and Simulations

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Exact Analytic Formula for Conductance Predicting a Tunable Sommerfeld–Arrhenius Thermal Transition within a Single-Step Tunneling Mechanism in Molecular Junctions Subject to Mechanical Stretching
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2022-05-29 , DOI: 10.1002/adts.202200158
Ioan Bâldea ₁

Affiliation

It is shown that the conductance G of molecular tunnel junctions wherein the charge transport is dominated by a single energy level can be expressed in closed analytic form which is exact and valid at arbitrary temperature T and model parameter values. On this basis, it is shown that the single-step tunneling mechanism is compatible with a continuous thermal transition from a weakly T-dependent G at low T (Sommerfeld regime) to a nearly exponential

1 / T $1/T$

1/T $1 / T $1/T$$ -dependent G at high T (Arrhenius-like regime). This Sommerfeld–Arrhenius transition can be observed in real molecular junctions and can be continuously tuned, for example, via mechanical stretching.

中文翻译：

精确的电导解析公式预测受机械拉伸的分子结中的单步隧道机制内的可调谐 Sommerfeld-Arrhenius 热转变

结果表明，其中电荷传输由单个能级支配的分子隧道结的电导G可以用封闭解析形式表示，该形式在任意温度T和模型参数值下都是准确有效的。在此基础上，表明单步隧穿机制与从低T （Sommerfeld 状态）的弱T依赖性G到接近指数的连续热转变兼容